(2S)-2-[2-(6-chloro-1H-indol-1-yl)acetamido]-3-methylbutanoic acid

• ChemBase ID: 224006
• Molecular Formular: C15H17ClN2O3
• Molecular Mass: 308.76008
• Monoisotopic Mass: 308.09277009
• SMILES: n1(c2c(cc1)ccc(c2)Cl)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cn1ccc2c1cc(Cl)cc2)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C15H17ClN2O3/c1-9(2)14(15(20)21)17-13(19)8-18-6-5-10-3-4-11(16)7-12(10)18/h3-7,9,14H,8H2,1-2H3,(H,17,19)(H,20,21)/t14-/m0/s1
• InChIKey: RJXPMTIAZQDMCQ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279916
• PubChem CID: 49652658

CALCULATED PROPERTIES

• Acid pKa: 3.9513009
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1723984
• LogD (pH = 7.4): -0.45764467
• Log P: 2.728688
• Molar Refractivity: 79.2236 cm^3
• Polarizability: 32.016994 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds