benzenesulfonic acid benzyl (2R)-2-aminopropanoate

• ChemBase ID: 159608
• Molecular Formular: C16H19NO5S
• Molecular Mass: 337.39076
• Monoisotopic Mass: 337.09839371
• SMILES: c1c(cccc1)S(=O)(=O)O.c1(COC(=O)[C@H](N)C)ccccc1
• Canonical SMILES: OS(=O)(=O)c1ccccc1.C[C@H](C(=O)OCc1ccccc1)N
• InChI: InChI=1S/C10H13NO2.C6H6O3S/c1-8(11)10(12)13-7-9-5-3-2-4-6-9;7-10(8,9)6-4-2-1-3-5-6/h2-6,8H,7,11H2,1H3;1-5H,(H,7,8,9)/t8-;/m1./s1
• InChIKey: NMAWDKFSKUHNLF-DDWIOCJRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzenesulfonic acid benzyl (2R)-2-aminopropanoate
• IUPAC Traditional name: benzenesulfonic acid benzyl (2R)-2-aminopropanoate
• Synonyms: D-Alanine Benzyl Ester Benzenesulfonate; D-Alanine Benzyl Ester Benzenesulfonic Acid Salt

Database IDs

• CAS Number: 22839-12-9
• PubChem SID: 162253743
• PubChem CID: 46780097

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5267084
• LogD (pH = 7.4): 1.0203846
• Log P: 1.2916559
• Molar Refractivity: 49.879 cm^3
• Polarizability: 19.978762 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid