Chemical : (2R,3R)-4-[Di(prop-2-en-1-yl)amino]-2,3-dihydroxy-4-oxobutanoic acid
Casrn : 708272-65-5 |
MolName : (2R,3R)-4-[Di(prop-2-en-1-yl)amino]-2,3-dihydroxy-4-oxobutanoic acid |
MolecularFormula : C10H15NO5 |
Smiles : C=CCN(CC=C)C([C@@H]([C@H](C(O)=O)O)O)=O |
InChI : InChI=1S/C10H15NO5/c1-3-5-11(6-4-2)9(14)7(12)8(13)10(15)16/h3-4,7-8,12-13H,1-2,5-6H2,(H,15,16)/t7-,8-/m1/s1 |
InChIK : ZFSGPQHKSXNPJF-HTQZYQBOSA-N |
CanonicalSyTyLFy : 73a3f9c235996f83 |
TotalMolweight : 229.231 |
Molweight : 229.231 |
MonoisotopicMass : 229.095024 |
CLogP : -1.1396 |
CLogS : -0.324 |
H Acceptors : 6 |
H Donors : 3 |
TotalSurfaceArea : 179.95 |
Relative PSA : 0.38305 |
PolarSurfaceArea : 98.07 |
Druglikeness : 2.5457 |
Mutagenic : none |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.5625 |
Molecula Flexibility : 0.79228 |
Molecular Complexity : 0.58727 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 2 |
Rotatable Bond : 7 |
Sp3Atoms : 7 |
Symmetricatoms : 3 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
2 Click to Load Molecule - (2R,3R)-4-[Di(prop-2-en-1-yl)amino]-2,3-dihydroxy-4-oxobutanoic acid
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|