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

• ChemBase ID: 223254
• Molecular Formular: C16H19ClN2O3
• Molecular Mass: 322.78666
• Monoisotopic Mass: 322.10842016
• SMILES: n1(c2c(cc1)ccc(c2)Cl)CC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)Cn1ccc2c1cc(Cl)cc2)C
• InChI: InChI=1S/C16H19ClN2O3/c1-10(2)7-13(16(21)22)18-15(20)9-19-6-5-11-3-4-12(17)8-14(11)19/h3-6,8,10,13H,7,9H2,1-2H3,(H,18,20)(H,21,22)/t13-/m0/s1
• InChIKey: NEWZPHIQMNEGAT-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279164
• PubChem CID: 49652090

CALCULATED PROPERTIES

• Acid pKa: 4.0236363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6085007
• LogD (pH = 7.4): -0.050052475
• Log P: 3.095303
• Molar Refractivity: 83.9016 cm^3
• Polarizability: 33.85419 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds