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

• ChemBase ID: 211294
• 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: CCC([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)c1cc2c(n1C)ccc(c2)Cl)C)C
• InChI: InChI=1S/C19H24ClN3O4/c1-5-10(2)16(19(26)27)22-17(24)11(3)21-18(25)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: XZRBDIIWGOEDBK-SWJBHSALSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267204
• PubChem CID: 16403782

CALCULATED PROPERTIES

• Acid pKa: 3.8726103
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.104232
• LogD (pH = 7.4): -0.4911883
• 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