(2R,3S)-2-{[(benzyloxy)carbonyl]amino}-3-hydroxybutanoic acid

• ChemBase ID: 156258
• Molecular Formular: C12H15NO5
• Molecular Mass: 253.2512
• Monoisotopic Mass: 253.09502259
• SMILES: C[C@@H]([C@H](C(=O)O)NC(=O)OCc1ccccc1)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)[C@@H](O)C)OCc1ccccc1
• InChI: InChI=1S/C12H15NO5/c1-8(14)10(11(15)16)13-12(17)18-7-9-5-3-2-4-6-9/h2-6,8,10,14H,7H2,1H3,(H,13,17)(H,15,16)/t8-,10+/m0/s1
• InChIKey: IPJUIRDNBFZGQN-WCBMZHEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-2-{[(benzyloxy)carbonyl]amino}-3-hydroxybutanoic acid
• IUPAC Traditional name: (2R,3S)-2-{[(benzyloxy)carbonyl]amino}-3-hydroxybutanoic acid
• Synonyms: Z-D-threonine; Z-D-Thr-OH; Z-D-苏氨酸

Database IDs

• CAS Number: 80384-27-6
• MDL Number: MFCD00037808
• Beilstein Number: 4695777
• PubChem SID: 24890387; 162250396
• PubChem CID: 853484

CALCULATED PROPERTIES

• Acid pKa: 3.6630292
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.880954
• LogD (pH = 7.4): -2.3664277
• Log P: 0.9535646
• Molar Refractivity: 62.1398 cm^3
• Polarizability: 24.499193 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Grade: purum
• Empirical Formula (Hill Notation): C12H15NO5