(2S)-2-[3-(6-chloro-1H-indol-1-yl)propanamido]-4-methylpentanoic acid

• ChemBase ID: 223972
• Molecular Formular: C17H21ClN2O3
• Molecular Mass: 336.81324
• Monoisotopic Mass: 336.12407022
• SMILES: n1(c2c(cc1)ccc(c2)Cl)CCC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)CCn1ccc2c1cc(Cl)cc2)C
• InChI: InChI=1S/C17H21ClN2O3/c1-11(2)9-14(17(22)23)19-16(21)6-8-20-7-5-12-3-4-13(18)10-15(12)20/h3-5,7,10-11,14H,6,8-9H2,1-2H3,(H,19,21)(H,22,23)/t14-/m0/s1
• InChIKey: GFLGZQFJWJGIBV-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(6-chloro-1H-indol-1-yl)propanamido]-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[3-(6-chloroindol-1-yl)propanamido]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164279882
• PubChem CID: 49652631

CALCULATED PROPERTIES

• Acid pKa: 4.079536
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8990287
• LogD (pH = 7.4): 0.22062592
• Log P: 3.3323157
• Molar Refractivity: 88.601 cm^3
• Polarizability: 35.692665 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds