(2R)-2-amino-4-sulfobutanoic acid

• ChemBase ID: 131484
• Molecular Formular: C4H9NO5S
• Molecular Mass: 183.18296
• Monoisotopic Mass: 183.02014339
• SMILES: C(CS(=O)(=O)O)[C@H](C(=O)O)N
• Canonical SMILES: OC(=O)[C@@H](CCS(=O)(=O)O)N
• InChI: InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)/t3-/m1/s1
• InChIKey: VBOQYPQEPHKASR-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-4-sulfobutanoic acid
• IUPAC Traditional name: (2R)-2-amino-4-sulfobutanoic acid
• Synonyms: D-2-Amino-4-sulfobutyric acid; D-Homocysteic acid

Database IDs

• CAS Number: 56892-03-6
• MDL Number: MFCD00069902
• PubChem SID: 162225762; 24895871
• PubChem CID: 185861

CALCULATED PROPERTIES

• Acid pKa: -1.2525954
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -6.370701
• LogD (pH = 7.4): -6.4955688
• Log P: -2.9059112
• Molar Refractivity: 35.3004 cm^3
• Polarizability: 15.071765 Å^3
• Polar Surface Area: 117.69 Å^2
• Rotatable Bonds: 4
• 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