3-{[2-(methoxycarbonyl)phenyl]carbamoyl}-3-{[2-(propan-2-yl)oxan-4-yl]amino}propanoic acid

• ChemBase ID: 194565
• Molecular Formular: C20H28N2O6
• Molecular Mass: 392.44612
• Monoisotopic Mass: 392.19473663
• SMILES: c1(c(NC(=O)C(CC(=O)O)NC2CC(OCC2)C(C)C)cccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccccc1NC(=O)C(CC(=O)O)NC1CCOC(C1)C(C)C
• InChI: InChI=1S/C20H28N2O6/c1-12(2)17-10-13(8-9-28-17)21-16(11-18(23)24)19(25)22-15-7-5-4-6-14(15)20(26)27-3/h4-7,12-13,16-17,21H,8-11H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: DUUDWMCVSQHQFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(methoxycarbonyl)phenyl]carbamoyl}-3-{[2-(propan-2-yl)oxan-4-yl]amino}propanoic acid
• IUPAC Traditional name: 3-[(2-isopropyloxan-4-yl)amino]-3-{[2-(methoxycarbonyl)phenyl]carbamoyl}propanoic acid

Database IDs

• PubChem SID: 164250475
• PubChem CID: 3306875

CALCULATED PROPERTIES

• Acid pKa: 3.159312
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.09304073
• LogD (pH = 7.4): 0.07565869
• Log P: 0.09362543
• Molar Refractivity: 103.4998 cm^3
• Polarizability: 40.108368 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds