(2S)-2-{[(benzyloxy)carbonyl]amino}-5-carbamoylpentanoic acid

• ChemBase ID: 161769
• Molecular Formular: C14H18N2O5
• Molecular Mass: 294.30312
• Monoisotopic Mass: 294.12157169
• SMILES: NC(=O)CCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: NC(=O)CCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H18N2O5/c15-12(17)8-4-7-11(13(18)19)16-14(20)21-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H2,15,17)(H,16,20)(H,18,19)/t11-/m0/s1
• InChIKey: DURMFLXRPFTILO-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-5-carbamoylpentanoic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-5-carbamoylpentanoic acid
• Synonyms: 6-Oxo-N2-[(phenylmethoxy)carbonyl]-L-lysine; N2-Benzyloxycarbonyl-L-homoglutamine

Database IDs

• CAS Number: 83793-19-5
• PubChem SID: 162255904
• PubChem CID: 13876442

CALCULATED PROPERTIES

• Acid pKa: 3.7608929
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8716152
• LogD (pH = 7.4): -2.4115388
• Log P: 0.8683749
• Molar Refractivity: 73.3909 cm^3
• Polarizability: 28.772657 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B286210

Protected L-homoglutamine.