2-[2-(2-{[(benzyloxy)carbonyl]amino}acetamido)acetamido]acetic acid

• ChemBase ID: 190254
• Molecular Formular: C14H17N3O6
• Molecular Mass: 323.30128
• Monoisotopic Mass: 323.11173528
• SMILES: C(=O)(NCC(=O)NCC(=O)NCC(=O)O)OCc1ccccc1
• Canonical SMILES: O=C(CNC(=O)OCc1ccccc1)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C14H17N3O6/c18-11(16-8-13(20)21)6-15-12(19)7-17-14(22)23-9-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,19)(H,16,18)(H,17,22)(H,20,21)
• InChIKey: KPAYASDFVKQWMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{[(benzyloxy)carbonyl]amino}acetamido)acetamido]acetic acid
• IUPAC Traditional name: [2-(2-{[(benzyloxy)carbonyl]amino}acetamido)acetamido]acetic acid

Database IDs

• PubChem SID: 164246164
• PubChem CID: 297872

CALCULATED PROPERTIES

• Acid pKa: 3.6373312
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.0547633
• LogD (pH = 7.4): -4.5250797
• Log P: -1.1954312
• Molar Refractivity: 77.2904 cm^3
• Polarizability: 30.079231 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds