methyl (2S)-3-(1H-indol-3-yl)-2-({[(4-methoxyphenyl)methyl]carbamoyl}amino)propanoate

• ChemBase ID: 191698
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)NCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C21H23N3O4/c1-27-16-9-7-14(8-10-16)12-23-21(26)24-19(20(25)28-2)11-15-13-22-18-6-4-3-5-17(15)18/h3-10,13,19,22H,11-12H2,1-2H3,(H2,23,24,26)/t19-/m0/s1
• InChIKey: DSDAYIXXIAMTKR-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-(1H-indol-3-yl)-2-({[(4-methoxyphenyl)methyl]carbamoyl}amino)propanoate
• IUPAC Traditional name: methyl (2S)-3-(1H-indol-3-yl)-2-({[(4-methoxyphenyl)methyl]carbamoyl}amino)propanoate

Database IDs

• PubChem SID: 164247608
• PubChem CID: 7079559

CALCULATED PROPERTIES

• Acid pKa: 14.573932
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.59805
• LogD (pH = 7.4): 2.59805
• Log P: 2.59805
• Molar Refractivity: 105.0649 cm^3
• Polarizability: 41.792774 Å^3
• Polar Surface Area: 92.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds