Chemical : (2R)-1-(3-Aminobutanoyl)-2-[(2S)-1-(carboxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
Casrn : 87297-46-9 |
MolName : (2R)-1-(3-Aminobutanoyl)-2-[(2S)-1-(carboxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid |
MolecularFormula : C16H25N3O6 |
Smiles : CC(CC(N(CCC1)[C@]1(C([C@H]1N(CC(O)=O)CCC1)=O)C(O)=O)=O)N |
InChI : InChI=1S/C16H25N3O6/c1-10(17)8-12(20)19-7-3-5-16(19,15(24)25)14(23)11-4-2-6-18(11)9-13(21)22/h10-11H,2-9,17H2,1H3,(H,21,22)(H,24,25)/t10?,11-,16+/m0/s1 |
InChIK : BSGNMABVGDHWFR-NLONXFEPSA-N |
CanonicalSyTyLFy : 547d660af04dbf5a |
TotalMolweight : 355.39 |
Molweight : 355.39 |
MonoisotopicMass : 355.174337 |
CLogP : -4.5713 |
CLogS : -0.538 |
H Acceptors : 9 |
H Donors : 3 |
TotalSurfaceArea : 257.07 |
Relative PSA : 0.39184 |
PolarSurfaceArea : 141.24 |
Druglikeness : -2.289 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.48 |
Molecula Flexibility : 0.49404 |
Molecular Complexity : 0.90399 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 3 |
Rotatable Bond : 7 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 16 |
Amides : 1 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 2 |
AcidicOxygens : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
2 Click to Load Molecule - (2R)-1-(3-Aminobutanoyl)-2-[(2S)-1-(carboxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|