(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid

C13H18O2S — CID 69474114

IUPAC(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
SMILESCC(C)[C@@H](CSCc1ccccc1)C(=O)O
InChIInChI=1S/C13H18O2S/c1-10(2)12(13(14)15)9-16-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,14,15)/t12-/m1/s1
InChIKeySVBYYPJFEJHUSJ-GFCCVEGCSA-N
MW238.35 g/mol
LogP3.28
Rot. Bonds6

About (2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid

(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid (PubChem CID 69474114) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is (2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
PubChem CID69474114
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
SMILESCC(C)[C@@H](CSCc1ccccc1)C(=O)O
InChIInChI=1S/C13H18O2S/c1-10(2)12(13(14)15)9-16-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,14,15)/t12-/m1/s1
InChIKeySVBYYPJFEJHUSJ-GFCCVEGCSA-N
XLogP3.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate
CID 102379046
2-(benzylsulfanylmethyl)butanoic acid
CID 57071820
3,5-bis(benzylsulfanyl)-2-(benzylsulfanylmethyl)pentanoic acid
CID 70483882
3-benzylsulfanyl-2-methoxypropanoic acid
CID 19767847
2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 43091556
2-[4-(benzylsulfanylmethyl)phenyl]propanoic acid
CID 105345065
2-(benzylsulfanylmethyl)-5-phenylpentanoic acid
CID 18533017
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
3-benzylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 21479575
1-benzylsulfanyl-2,3-dimethylbutan-2-ol
CID 114447558
[3-(benzylsulfanylmethyl)-4,4-dimethylpentyl]benzene
CID 54500098
2-(2-benzylsulfanylethylamino)propanoic acid
CID 46706960

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid?
The IUPAC name of (2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid (CID 69474114) is (2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid is CC(C)[C@@H](CSCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid?
The InChIKey is SVBYYPJFEJHUSJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18O2S/c1-10(2)12(13(14)15)9-16-8-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,14,15)/t12-/m1/s1.
What are the key properties of (2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid?
(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid has a molecular weight of 238.35 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid is sourced from PubChem (CID 69474114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).