(3R,4R)-3-amino-4-hydroxypentanoic acid

• ChemBase ID: 158269
• Molecular Formular: C5H11NO3
• Molecular Mass: 133.14574
• Monoisotopic Mass: 133.07389322
• SMILES: C[C@H]([C@@H](CC(=O)O)N)O
• Canonical SMILES: OC(=O)C[C@H]([C@H](O)C)N
• InChI: InChI=1S/C5H11NO3/c1-3(7)4(6)2-5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3-,4-/m1/s1
• InChIKey: NIVRJEWVLMOZNV-QWWZWVQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-amino-4-hydroxypentanoic acid
• IUPAC Traditional name: (3R,4R)-3-amino-4-hydroxypentanoic acid
• Synonyms: (3R,4R)-3-Amino-4-hydroxypentanoic acid; L-β-Homothreonine; (3R,4R)-3-氨基-4-羟基戊酸; L-β-高苏氨酸

Database IDs

• CAS Number: 192003-00-2
• MDL Number: MFCD10567448
• PubChem SID: 162252405; 24845586
• PubChem CID: 5706676

CALCULATED PROPERTIES

• Acid pKa: 3.9564211
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3968127
• LogD (pH = 7.4): -3.387865
• Log P: -3.3874097
• Molar Refractivity: 31.0841 cm^3
• Polarizability: 12.682326 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C5H11NO3