(2S)-2-[(2S)-2-[(5-chloro-1-methyl-1H-indol-2-yl)formamido]-3-methylpentanamido]propanoic acid

• ChemBase ID: 212239
• 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)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)c1cc2c(n1C)ccc(c2)Cl)C
• InChI: InChI=1S/C19H24ClN3O4/c1-5-10(2)16(18(25)21-11(3)19(26)27)22-17(24)15-9-12-8-13(20)6-7-14(12)23(15)4/h6-11,16H,5H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/t10?,11-,16-/m0/s1
• InChIKey: XBTFOTKXOMULDL-SWJBHSALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(5-chloro-1-methyl-1H-indol-2-yl)formamido]-3-methylpentanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(5-chloro-1-methylindol-2-yl)formamido]-3-methylpentanamido]propanoic acid

Database IDs

• PubChem SID: 164268149
• PubChem CID: 16404337

CALCULATED PROPERTIES

• Acid pKa: 3.8803911
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1117334
• LogD (pH = 7.4): -0.4872747
• Log P: 2.7363384
• Molar Refractivity: 102.1711 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