2-[(2-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 671301
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N[C@H](C(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)c1ccccc1NCC(=O)O)C
• InChI: InChI=1S/C15H21N3O4/c1-9(2)7-12(14(16)21)18-15(22)10-5-3-4-6-11(10)17-8-13(19)20/h3-6,9,12,17H,7-8H2,1-2H3,(H2,16,21)(H,18,22)(H,19,20)/t12-/m0/s1
• InChIKey: IKEQRSLFNAWGLJ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(2-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: {[2-({[(1S)-1-(aminocarbonyl)-3-methylbutyl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7243888
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.63305295
• LogD (pH = 7.4): -2.1525578
• Log P: 1.1422387
• Molar Refractivity: 82.3858 cm^3
• Polarizability: 30.822918 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.22
• LOG S: -2.48
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 8