2-Amino-3-benzylsulfinylpropanoic acid

HCID 335443

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Basic information

CAS: 60668-81-7
Standard SMILES: NC(CS(=O)Cc1ccccc1)C(=O)O
InChIKey: OBQBHBOGTLPNJM-UHFFFAOYSA-N
Molecular formula: C10H13NO3S
Average molar mass: 227.28 g/mol
Monoisotopic mass: 227.06161428

Names & identifiers

Preferred name: 2-Amino-3-benzylsulfinylpropanoic acid
IUPAC: 2-amino-3-benzylsulfinylpropanoic acid
English name: S-Benzyl-L-cystein-S-oxide
Molecular formula: C10H13NO3S
Molecular weight: 227.28

Names & synonyms

2-amino-3-benzylsulfinylpropanoic acidNSC344840S-Benzylcysteine sulfoxide2-amino-3-(phenylmethyl)sulfinylpropanoic acid(2R)-2-AMINO-3-PHENYLMETHANESULFINYLPROPANOIC ACID3-(Benzylsulfinyl)alanine #3-(Phenylmethanesulfinyl)alanineDTXSID00976099OBQBHBOGTLPNJM-UHFFFAOYSA-NAKOS014810677NSC-344840NSC 344840

Show more names

3-(benzylsulfinyl)alanineS-Benzyl-L-cystein-S-oxide(Benzylsulfinyl)-D-alanineBenzyl-L-cysteine sulfoxide3-(Benzylsulfinyl)-L-alanineS-Benzyl-L-cysteine sulfoxideL-Cysteine,S-(phenylmethyl)-,S-oxideS-Benzyl-L-cystein-S-oxide USP/EP/BP(2R)-2-amino-3-benzylsulfinylpropanoicaci

Database identifiers

CAS: 60668-81-7
PubChem CID: 335443
DTXSID: DTXSID00976099

Properties

Computed structural properties

XLogP: -2.7
Topological polar surface area: 99.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 239

Physicochemical properties

Melting point: 163 · 163-166 °C (decomp)(Solvent: Water)
Boiling point: 504.48 · 504.480±50.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.391 · 1.391±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
storage temp.: 2 · 2-8°C
pka: 1.892 · 1.892±0.10(predicted)

Chemistry & industry

Suppliers25 total

北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]

上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]

上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]

苏州启航生物科技有限公司18662190603;18151111370 · [email protected]

江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]

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