Chemical : (2S)-2-{[(Benzyloxy)carbonyl]amino}pent-4-enoic acid
Casrn : 78553-51-2 |
MolName : (2S)-2-{[(Benzyloxy)carbonyl]amino}pent-4-enoic acid |
MolecularFormula : C13H15NO4 |
Smiles : C=CC[C@@H](C(O)=O)NC(OCc1ccccc1)=O |
InChI : InChI=1S/C13H15NO4/c1-2-6-11(12(15)16)14-13(17)18-9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9H2,(H,14,17)(H,15,16)/t11-/m0/s1 |
InChIK : DGEZDWGCGXHLEW-NSHDSACASA-N |
CanonicalSyTyLFy : d1e3cdeaa5b88660 |
TotalMolweight : 249.265 |
Molweight : 249.265 |
MonoisotopicMass : 249.100109 |
CLogP : 1.4885 |
CLogS : -2.721 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 201.13 |
Relative PSA : 0.3015 |
PolarSurfaceArea : 75.63 |
Druglikeness : -38.809 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.54048 |
Molecular Complexity : 0.55303 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |