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

• ChemBase ID: 102312
• Molecular Formular: C9H17NO5
• Molecular Mass: 219.23498
• Monoisotopic Mass: 219.11067265
• SMILES: CC(O)[C@H](NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)C(O)C
• InChI: InChI=1S/C9H17NO5/c1-5(11)6(7(12)13)10-8(14)15-9(2,3)4/h5-6,11H,1-4H3,(H,10,14)(H,12,13)/t5?,6-/m0/s1
• InChIKey: LLHOYOCAAURYRL-GDVGLLTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxybutanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-hydroxybutanoic acid
• Synonyms: Boc-Thr-OH; N-α-t-BOC-L-THREONINE

Database IDs

• CAS Number: 2592-18-9
• EC Number: 219-987-6
• PubChem SID: 162088619
• PubChem CID: 2729877

CALCULATED PROPERTIES

• Acid pKa: 3.8596325
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3615744
• LogD (pH = 7.4): -2.9509275
• Log P: 0.28305113
• Molar Refractivity: 51.3328 cm^3
• Polarizability: 20.503893 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02101094

Crystalline