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

• ChemBase ID: 212533
• Molecular Formular: C23H24ClN3O4
• Molecular Mass: 441.90736
• Monoisotopic Mass: 441.14553394
• SMILES: c1(n(c2c(c1)cc(cc2)Cl)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)C(C)C
• Canonical SMILES: Clc1ccc2c(c1)cc(n2C)C(=O)N[C@H](C(=O)N[C@H](c1ccccc1)C(=O)O)C(C)C
• InChI: InChI=1S/C23H24ClN3O4/c1-13(2)19(22(29)26-20(23(30)31)14-7-5-4-6-8-14)25-21(28)18-12-15-11-16(24)9-10-17(15)27(18)3/h4-13,19-20H,1-3H3,(H,25,28)(H,26,29)(H,30,31)/t19-,20+/m0/s1
• InChIKey: WYKASCVGSCWCQX-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268443
• PubChem CID: 16404517

CALCULATED PROPERTIES

• Acid pKa: 3.7680311
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9263523
• LogD (pH = 7.4): 0.3826553
• Log P: 3.659435
• Molar Refractivity: 117.4341 cm^3
• Polarizability: 46.208687 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