2-{[(tert-butoxy)carbonyl]amino}-3-hydroxypentanoic acid

• ChemBase ID: 39175
• Molecular Formular: C10H19NO5
• Molecular Mass: 233.26156
• Monoisotopic Mass: 233.12632271
• SMILES: C(C(CC)O)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C10H19NO5/c1-5-6(12)7(8(13)14)11-9(15)16-10(2,3)4/h6-7,12H,5H2,1-4H3,(H,11,15)(H,13,14)
• InChIKey: TZQRUGUIIVRFPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-hydroxypentanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-hydroxypentanoic acid
• Synonyms: Boc-2-amino-3-hydroxypentanoic acid

Database IDs

• MDL Number: MFCD02682589
• PubChem SID: 161002482
• PubChem CID: 21091419

CALCULATED PROPERTIES

• Acid pKa: 3.9349406
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.76646227
• LogD (pH = 7.4): -2.389616
• Log P: 0.8055735
• Molar Refractivity: 55.8568 cm^3
• Polarizability: 22.32058 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false