2-[(3-{[2-(cyclohexylcarbamoyl)ethyl]carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 331351
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: C(=O)(c1cc(NCC(=O)O)ccc1)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1cccc(c1)NCC(=O)O
• InChI: InChI=1S/C18H25N3O4/c22-16(21-14-6-2-1-3-7-14)9-10-19-18(25)13-5-4-8-15(11-13)20-12-17(23)24/h4-5,8,11,14,20H,1-3,6-7,9-10,12H2,(H,19,25)(H,21,22)(H,23,24)
• InChIKey: XXDCPKKBWJIZGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-{[2-(cyclohexylcarbamoyl)ethyl]carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(3-{[2-(cyclohexylcarbamoyl)ethyl]carbamoyl}phenyl)amino]acetic acid
• Synonyms: {[3-({[3-(cyclohexylamino)-3-oxopropyl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3219702
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.7836019
• LogD (pH = 7.4): -2.3094742
• Log P: 0.19685823
• Molar Refractivity: 94.8286 cm^3
• Polarizability: 35.5999 Å^3
• Polar Surface Area: 107.53 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: 1.6
• LOG S: -3.1
• Polar Surface Area: 107.53 Å^2
• Rotatable Bonds: 8