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

• ChemBase ID: 797400
• Molecular Formular: C14H17NO6
• Molecular Mass: 295.28788
• Monoisotopic Mass: 295.10558727
• SMILES: C(=O)([C@H](CCCC(=O)O)NC(=O)OCc1ccccc1)O
• Canonical SMILES: OC(=O)CCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H17NO6/c16-12(17)8-4-7-11(13(18)19)15-14(20)21-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,20)(H,16,17)(H,18,19)/t11-/m0/s1
• InChIKey: SFOMJKAHGVQMPU-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}hexanedioic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}hexanedioic acid
• Synonyms: (S)-2-(((Benzyloxy)carbonyl)aMino)hexanedioic acid

Database IDs

• CAS Number: 24325-14-2

CALCULATED PROPERTIES

• Acid pKa: 3.4514956
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6825379
• LogD (pH = 7.4): -4.7890725
• Log P: 1.6753175
• Molar Refractivity: 71.5687 cm^3
• Polarizability: 28.11678 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%