(2S,3R)-2-[2-(3-acetyl-1H-indol-1-yl)acetamido]-3-methylpentanoic acid

• ChemBase ID: 222925
• Molecular Formular: C18H22N2O4
• Molecular Mass: 330.37828
• Monoisotopic Mass: 330.15795719
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cn1cc(c2c1cccc2)C(=O)C)C
• InChI: InChI=1S/C18H22N2O4/c1-4-11(2)17(18(23)24)19-16(22)10-20-9-14(12(3)21)13-7-5-6-8-15(13)20/h5-9,11,17H,4,10H2,1-3H3,(H,19,22)(H,23,24)/t11-,17+/m1/s1
• InChIKey: BSXBUMBYOSDYQO-DIFFPNOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-[2-(3-acetyl-1H-indol-1-yl)acetamido]-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3R)-2-[2-(3-acetylindol-1-yl)acetamido]-3-methylpentanoic acid

Database IDs

• PubChem SID: 164278835
• PubChem CID: 45490574

CALCULATED PROPERTIES

• Acid pKa: 3.8444154
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.46754906
• LogD (pH = 7.4): -1.114561
• Log P: 2.1268597
• Molar Refractivity: 89.4226 cm^3
• Polarizability: 35.723427 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds