(2S)-2-[(2S)-2-[(5-chloro-1-methyl-1H-indol-2-yl)formamido]-4-methylpentanamido]propanoic acid

• ChemBase ID: 211073
• Molecular Formular: C19H24ClN3O4
• Molecular Mass: 393.86456
• Monoisotopic Mass: 393.14553394
• SMILES: c1(n(c2c(c1)cc(cc2)Cl)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)c1cc2c(n1C)ccc(c2)Cl)C
• InChI: InChI=1S/C19H24ClN3O4/c1-10(2)7-14(17(24)21-11(3)19(26)27)22-18(25)16-9-12-8-13(20)5-6-15(12)23(16)4/h5-6,8-11,14H,7H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/t11-,14-/m0/s1
• InChIKey: PUPLWZIOAIGMRK-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(5-chloro-1-methyl-1H-indol-2-yl)formamido]-4-methylpentanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(5-chloro-1-methylindol-2-yl)formamido]-4-methylpentanamido]propanoic acid

Database IDs

• PubChem SID: 164266983
• PubChem CID: 7069906

CALCULATED PROPERTIES

• Acid pKa: 3.8803945
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.033785
• LogD (pH = 7.4): -0.5652257
• Log P: 2.6583848
• Molar Refractivity: 102.2481 cm^3
• Polarizability: 40.32778 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds