2-amino-3-benzylsulfanyl-3-methyl-butanoic acid(CAS No. 54536-38-8)

Details:

Name】
2-amino-3-benzylsulfanyl-3-methyl-butanoic acid
【CAS Registry number】
54536-38-8
【Synonyms】
2-amino-3-(benzylthio)-3-methylbutanoic acid
54536-38-8
NSC28059
NSC144289
3-(benzylthio)valine
AC1L5STM
AC1Q1NPG
AC1Q5S33
NSC49231
AR-1D8199
NSC-49231
NSC132638
NSC-132638
NSC-144289
NCI60_002281
75323-55-6
2-amino-3-benzylsulfanyl-3-methylbutanoic acid
2-amino-3-(benzylsulfanyl)-3-methylbutanoic acid
5699-80-9
【Molecular Formula】
C12H17NO2S (Products with the same molecular formula)
【Molecular Weight】
239.33388
【Inchi】
InChI=1S/C12H17NO2S/c1-12(2,10(13)11(14)15)16-8-9-6-4-3-5-7-9/h3-7,10H,8,13H2,1-2H3,(H,14,15)
【InChIKey】
YPZAXRYHYTVHPA-UHFFFAOYSA-N
【Canonical SMILES】
CC(C)(C(C(=O)O)N)SCC1=CC=CC=C1
Chemical and Physical Properties
【Density】
1.19g/cm3
【Boiling Point】
388.1°Cat760mmHg
【Flash Point】
188.5°C
【Computed Properties】
Molecular Weight:239.33388 [g/mol]
Molecular Formula:C12H17NO2S
XLogP3-AA:-0.6
H-Bond Donor:2
H-Bond Acceptor:4
Rotatable Bond Count:5
Exact Mass:239.097999
MonoIsotopic Mass:239.097999
Topological Polar Surface Area:88.6
Heavy Atom Count:16
Formal Charge:0
Complexity:237
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:1
Effective Rotor Count:5
Conformer Sampling RMSD:0.6
CID Conformer Count:28