2-[(2-{[(1-hydroxycyclohexyl)methyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 466636
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: c1(C(=O)NCC2(O)CCCCC2)c(NCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C16H22N2O4/c19-14(20)10-17-13-7-3-2-6-12(13)15(21)18-11-16(22)8-4-1-5-9-16/h2-3,6-7,17,22H,1,4-5,8-11H2,(H,18,21)(H,19,20)
• InChIKey: LWYWYSLJNBKPEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-{[(1-hydroxycyclohexyl)methyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(2-{[(1-hydroxycyclohexyl)methyl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: {[2-({[(1-hydroxycyclohexyl)methyl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6721206
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.14431475
• LogD (pH = 7.4): -1.6344495
• Log P: 1.6812608
• Molar Refractivity: 83.5076 cm^3
• Polarizability: 31.324442 Å^3
• Polar Surface Area: 98.66 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: 2.03
• LOG S: -3.17
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 6