methyl 4-(3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}propanamido)benzoate

• ChemBase ID: 340112
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: c12[C@@H]([C@@H](Cc1cccc2)O)NCCC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CCN[C@@H]1[C@H](O)Cc2c1cccc2
• InChI: InChI=1S/C20H22N2O4/c1-26-20(25)13-6-8-15(9-7-13)22-18(24)10-11-21-19-16-5-3-2-4-14(16)12-17(19)23/h2-9,17,19,21,23H,10-12H2,1H3,(H,22,24)/t17-,19+/m1/s1
• InChIKey: VNNDKLGXROAPNI-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}propanamido)benzoate
• IUPAC Traditional name: methyl 4-(3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}propanamido)benzoate
• Synonyms: methyl 4-[(3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}propanoyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.335751
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7323433
• LogD (pH = 7.4): 0.8958243
• Log P: 2.15369
• Molar Refractivity: 99.3349 cm^3
• Polarizability: 37.92549 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.59
• LOG S: -4.0
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 7