(2S)-4-carbamoyl-2-[(3,5,7-trimethyl-1H-indol-2-yl)formamido]butanoic acid

• ChemBase ID: 500862
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N[C@H](C(=O)O)CCC(=O)N
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)NC(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C17H21N3O4/c1-8-6-9(2)14-11(7-8)10(3)15(20-14)16(22)19-12(17(23)24)4-5-13(18)21/h6-7,12,20H,4-5H2,1-3H3,(H2,18,21)(H,19,22)(H,23,24)/t12-/m0/s1
• InChIKey: GFJUDYQMWUTERS-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-carbamoyl-2-[(3,5,7-trimethyl-1H-indol-2-yl)formamido]butanoic acid
• IUPAC Traditional name: (2S)-4-carbamoyl-2-[(3,5,7-trimethyl-1H-indol-2-yl)formamido]butanoic acid
• Synonyms: N~2~-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-L-glutamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9116666
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.10121289
• LogD (pH = 7.4): -1.7142835
• Log P: 1.4932437
• Molar Refractivity: 89.3118 cm^3
• Polarizability: 34.607685 Å^3
• Polar Surface Area: 125.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.99
• LOG S: -3.32
• Polar Surface Area: 125.28 Å^2
• Rotatable Bonds: 6