(3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid

• ChemBase ID: 131621
• Molecular Formular: C8H17NO3
• Molecular Mass: 175.22548
• Monoisotopic Mass: 175.12084341
• SMILES: CC(C)C[C@@H]([C@H](CC(=O)O)O)N
• Canonical SMILES: CC(C[C@@H]([C@H](CC(=O)O)O)N)C
• InChI: InChI=1S/C8H17NO3/c1-5(2)3-6(9)7(10)4-8(11)12/h5-7,10H,3-4,9H2,1-2H3,(H,11,12)/t6-,7-/m0/s1
• InChIKey: DFVFTMTWCUHJBL-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-amino-3-hydroxy-6-methylheptanoic acid
• IUPAC Traditional name: statine
• Synonyms: (3S,4S)-4-Amino-3-hydroxy-6-methylheptanoic acid; Statine

Database IDs

• CAS Number: 49642-07-1
• MDL Number: MFCD00037277
• Beilstein Number: 3537971
• PubChem SID: 162225898
• PubChem CID: 123915

CALCULATED PROPERTIES

• Acid pKa: 4.4851804
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1653883
• LogD (pH = 7.4): -2.1341422
• Log P: -2.1339965
• Molar Refractivity: 44.7577 cm^3
• Polarizability: 18.1569 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 5
• 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