3-(Benzylthio)valine

HCID 280680
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Basic information

CAS
54536-38-8
Standard SMILES
CC(C)(SCc1ccccc1)C(N)C(=O)O
InChIKey
YPZAXRYHYTVHPA-UHFFFAOYSA-N
Molecular formula
C12H17NO2S
Average molar mass
239.34 g/mol

Names & identifiers

Preferred name
3-(Benzylthio)valine
IUPAC
2-amino-3-benzylsulfanyl-3-methylbutanoic acid
English name
H-beta,beta-Dimethyl-D-Cys(Bzl)-OH
Molecular formula
C12H17NO2S
Molecular weight
239.34

Names & synonyms

3-(benzylthio)valine2-amino-3-benzylsulfanyl-3-methyl-butanoic acid5699-80-9NSC28059NSC144289CHEMBL2010136SCHEMBL11799494NSC49231NSC-49231NSC132638NSC-132638NSC-144289
Show more names
D-Pen(Bzl)-OHH-D-PEN(BZL)-OHH-L-Pen(Bzl)-OHH-BETA,BETA-DIMETHYL3-(Benzyl-thio)-L-valineS-BENZYL-D-PENICILLAMINEH-β,β-Dimethyl-D-Cys(Bzl)-OHL-Valine, 3-[(phenylmethyl)thio]-H-beta,beta-Dimethyl-D-Cys(Bzl)-OHS-Benzyl-D-penicillamine≥ 99% (HPLC)
NCI60_002281DS-000773

Database identifiers

CAS
54536-38-8、5699-80-9
PubChem CID
280680
ChEMBL
CHEMBL2010136

Properties

Computed structural properties

XLogP
-0.6
Topological polar surface area
88.6 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
4
Rotatable bonds
5
Heavy atoms
16

Physicochemical properties

Melting point
199 °C · 199 °C
Boiling point
388.147 · 388.147±42.00 °C(Press: 760.00 Torr)(predicted)
Density
1.191 · 1.191±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
storage temp.
0 °C · Store at 0°C
pka
2.15 · 2.150±0.13(predicted)

Chemistry & industry

Suppliers17 total

普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]

Related reactions

1 records
New reaction record

Compound notes

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