3-[(2-hydroxyethyl)amino]-3-{[2-(methoxycarbonyl)phenyl]carbamoyl}propanoic acid

• ChemBase ID: 194930
• Molecular Formular: C14H18N2O6
• Molecular Mass: 310.30252
• Monoisotopic Mass: 310.11648631
• SMILES: c1(c(NC(=O)C(CC(=O)O)NCCO)cccc1)C(=O)OC
• Canonical SMILES: OCCNC(C(=O)Nc1ccccc1C(=O)OC)CC(=O)O
• InChI: InChI=1S/C14H18N2O6/c1-22-14(21)9-4-2-3-5-10(9)16-13(20)11(8-12(18)19)15-6-7-17/h2-5,11,15,17H,6-8H2,1H3,(H,16,20)(H,18,19)
• InChIKey: SYULAUWHAIOKBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxyethyl)amino]-3-{[2-(methoxycarbonyl)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-[(2-hydroxyethyl)amino]-3-{[2-(methoxycarbonyl)phenyl]carbamoyl}propanoic acid

Database IDs

• PubChem SID: 164250840
• PubChem CID: 3693027

CALCULATED PROPERTIES

• Acid pKa: 2.850121
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.860462
• LogD (pH = 7.4): -1.9470793
• Log P: -1.861338
• Molar Refractivity: 77.9022 cm^3
• Polarizability: 29.782158 Å^3
• Polar Surface Area: 124.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds