5-{[(benzyloxy)carbonyl]amino}pentanoic acid

• ChemBase ID: 238456
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: C(=O)(OCc1ccccc1)NCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C13H17NO4/c15-12(16)8-4-5-9-14-13(17)18-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,17)(H,15,16)
• InChIKey: QYYPKLYDFCYGPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(benzyloxy)carbonyl]amino}pentanoic acid
• IUPAC Traditional name: 5-{[(benzyloxy)carbonyl]amino}pentanoic acid
• Synonyms: 5-{[(benzyloxy)carbonyl]amino}pentanoic acid; 5-(CARBOBENZOXYAMINO)VALERIC ACID

Database IDs

• CAS Number: 23135-50-4
• MDL Number: MFCD00188458
• PubChem SID: 164294366
• PubChem CID: 3690024

CALCULATED PROPERTIES

• Acid pKa: 4.2138743
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6798142
• LogD (pH = 7.4): -1.0385904
• Log P: 1.9853779
• Molar Refractivity: 65.7388 cm^3
• Polarizability: 25.662024 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.78

Product Information

• Purity: 95%; 97%