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

• ChemBase ID: 191760
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)Nc1ccc(C(=O)C)cc1)C(=O)OC
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H21N3O4/c1-13(25)14-7-9-16(10-8-14)23-21(27)24-19(20(26)28-2)11-15-12-22-18-6-4-3-5-17(15)18/h3-10,12,19,22H,11H2,1-2H3,(H2,23,24,27)/t19-/m0/s1
• InChIKey: ONSWELOJVNEFMS-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247670
• PubChem CID: 7079584

CALCULATED PROPERTIES

• Acid pKa: 12.935255
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6064641
• LogD (pH = 7.4): 2.606463
• Log P: 2.6064641
• Molar Refractivity: 105.9503 cm^3
• Polarizability: 41.15854 Å^3
• Polar Surface Area: 100.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds