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

• ChemBase ID: 211459
• Molecular Formular: C20H26ClN3O4
• Molecular Mass: 407.89114
• Monoisotopic Mass: 407.16118401
• SMILES: c1(n(c2c(c1)cc(cc2)Cl)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)c1cc2c(n1C)ccc(c2)Cl)C
• InChI: InChI=1S/C20H26ClN3O4/c1-10(2)16(19(26)23-17(11(3)4)20(27)28)22-18(25)15-9-12-8-13(21)6-7-14(12)24(15)5/h6-11,16-17H,1-5H3,(H,22,25)(H,23,26)(H,27,28)/t16-,17-/m0/s1
• InChIKey: IKQHJJBQDDDUBF-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267369
• PubChem CID: 7069936

CALCULATED PROPERTIES

• Acid pKa: 3.9264743
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5990733
• LogD (pH = 7.4): -0.02044932
• Log P: 3.179265
• Molar Refractivity: 106.5657 cm^3
• Polarizability: 42.162388 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