(2S)-4-carbamoyl-2-[2-(1H-indol-3-yl)acetamido]butanoic acid

• ChemBase ID: 215898
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)N[C@H](C(=O)O)CCC(=O)N
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)N[C@H](C(=O)O)CCC(=O)N
• InChI: InChI=1S/C15H17N3O4/c16-13(19)6-5-12(15(21)22)18-14(20)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12,17H,5-7H2,(H2,16,19)(H,18,20)(H,21,22)/t12-/m0/s1
• InChIKey: DVJIJAYHBZALOJ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-carbamoyl-2-[2-(1H-indol-3-yl)acetamido]butanoic acid
• IUPAC Traditional name: (2S)-4-carbamoyl-2-[2-(1H-indol-3-yl)acetamido]butanoic acid

Database IDs

• PubChem SID: 164271808
• PubChem CID: 7097452

CALCULATED PROPERTIES

• Acid pKa: 3.9395864
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.5544244
• LogD (pH = 7.4): -3.1795487
• Log P: 0.0131437825
• Molar Refractivity: 78.3621 cm^3
• Polarizability: 31.364916 Å^3
• Polar Surface Area: 125.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds