2-[(3-{[(2E)-3-phenylprop-2-en-1-yl](prop-2-en-1-yl)carbamoyl}phenyl)amino]acetic acid

• ChemBase ID: 600850
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: C(=O)(c1cc(NCC(=O)O)ccc1)N(C/C=C/c1ccccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cccc(c1)NCC(=O)O)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H22N2O3/c1-2-13-23(14-7-10-17-8-4-3-5-9-17)21(26)18-11-6-12-19(15-18)22-16-20(24)25/h2-12,15,22H,1,13-14,16H2,(H,24,25)/b10-7+
• InChIKey: ZUUFJGRWVNHBJF-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-{[(2E)-3-phenylprop-2-en-1-yl](prop-2-en-1-yl)carbamoyl}phenyl)amino]acetic acid
• IUPAC Traditional name: [(3-{[(2E)-3-phenylprop-2-en-1-yl](prop-2-en-1-yl)carbamoyl}phenyl)amino]acetic acid
• Synonyms: {[3-({allyl[(2E)-3-phenylprop-2-en-1-yl]amino}carbonyl)phenyl]amino}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.41859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6317222
• LogD (pH = 7.4): 0.07801984
• Log P: 2.6352441
• Molar Refractivity: 105.3021 cm^3
• Polarizability: 38.726124 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.27
• LOG S: -4.55
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 9