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

• ChemBase ID: 223446
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C(=O)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CCn1cc(c2c1cccc2)C(=O)C)C
• InChI: InChI=1S/C19H24N2O4/c1-4-12(2)18(19(24)25)20-17(23)9-10-21-11-15(13(3)22)14-7-5-6-8-16(14)21/h5-8,11-12,18H,4,9-10H2,1-3H3,(H,20,23)(H,24,25)/t12-,18+/m1/s1
• InChIKey: JAESXZNGXKCZFC-XIKOKIGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279356
• PubChem CID: 49652233

CALCULATED PROPERTIES

• Acid pKa: 3.9994314
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8538429
• LogD (pH = 7.4): -0.7955246
• Log P: 2.3638723
• Molar Refractivity: 94.122 cm^3
• Polarizability: 37.56402 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds