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

• ChemBase ID: 223904
• Molecular Formular: C16H19ClN2O3
• Molecular Mass: 322.78666
• Monoisotopic Mass: 322.10842016
• SMILES: c12ccn(c1cccc2Cl)CCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CCn1ccc2c1cccc2Cl
• InChI: InChI=1S/C16H19ClN2O3/c1-10(2)15(16(21)22)18-14(20)7-9-19-8-6-11-12(17)4-3-5-13(11)19/h3-6,8,10,15H,7,9H2,1-2H3,(H,18,20)(H,21,22)/t15-/m0/s1
• InChIKey: ZPHHNHKOMMOCHU-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279814
• PubChem CID: 49652584

CALCULATED PROPERTIES

• Acid pKa: 4.0518928
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.505971
• LogD (pH = 7.4): -0.16285264
• Log P: 2.9657009
• Molar Refractivity: 83.923 cm^3
• Polarizability: 33.863377 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