(2S)-3-(1H-indol-3-yl)-2-{[(3-methylphenyl)carbamoyl]amino}propanoic acid

• ChemBase ID: 191340
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)Nc1cc(ccc1)C)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Nc1cccc(c1)C
• InChI: InChI=1S/C19H19N3O3/c1-12-5-4-6-14(9-12)21-19(25)22-17(18(23)24)10-13-11-20-16-8-3-2-7-15(13)16/h2-9,11,17,20H,10H2,1H3,(H,23,24)(H2,21,22,25)/t17-/m0/s1
• InChIKey: UCSQAXGFRAEICS-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-{[(3-methylphenyl)carbamoyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-{[(3-methylphenyl)carbamoyl]amino}propanoic acid

Database IDs

• PubChem SID: 164247250
• PubChem CID: 7079412

CALCULATED PROPERTIES

• Acid pKa: 4.078213
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.9817933
• LogD (pH = 7.4): 0.30383718
• Log P: 3.416344
• Molar Refractivity: 95.8196 cm^3
• Polarizability: 37.093143 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds