3-[(2-benzylsulfanylacetyl)amino]-2-methylbutanoic acid

C14H19NO3S — CID 113415799

IUPAC3-[(2-benzylsulfanylacetyl)amino]-2-methylbutanoic acid
SMILESCC(NC(=O)CSCc1ccccc1)C(C)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-10(14(17)18)11(2)15-13(16)9-19-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBMBIYUWUJBFTSL-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.15
Rot. Bonds7

About 3-[(2-benzylsulfanylacetyl)amino]-2-methylbutanoic acid

3-[(2-benzylsulfanylacetyl)amino]-2-methylbutanoic acid (PubChem CID 113415799) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[(2-benzylsulfanylacetyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2-benzylsulfanylacetyl)amino]-2-methylbutanoic acid
PubChem CID113415799
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name3-[(2-benzylsulfanylacetyl)amino]-2-methylbutanoic acid
SMILESCC(NC(=O)CSCc1ccccc1)C(C)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-10(14(17)18)11(2)15-13(16)9-19-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBMBIYUWUJBFTSL-UHFFFAOYSA-N
XLogP2.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 43091556
2-benzylsulfanyl-N-[(2S)-butan-2-yl]acetamide
CID 40654458
2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 43238546
(2R)-2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 78975413
2-benzylsulfanyl-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 40617650
2-benzylsulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79252384
2-benzylsulfanyl-N-(6-methylheptan-2-yl)acetamide
CID 4051630
(2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid
CID 93252347
2-benzylsulfanyl-N-[(1S)-1-phenylpropyl]acetamide
CID 30381565
(2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid
CID 107821037
2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43091792
(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid
CID 107143903

Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzylsulfanylacetyl)amino]-2-methylbutanoic acid?
The IUPAC name of 3-[(2-benzylsulfanylacetyl)amino]-2-methylbutanoic acid (CID 113415799) is 3-[(2-benzylsulfanylacetyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 3-[(2-benzylsulfanylacetyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 3-[(2-benzylsulfanylacetyl)amino]-2-methylbutanoic acid is CC(NC(=O)CSCc1ccccc1)C(C)C(=O)O.
What is the InChIKey of 3-[(2-benzylsulfanylacetyl)amino]-2-methylbutanoic acid?
The InChIKey is BMBIYUWUJBFTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10(14(17)18)11(2)15-13(16)9-19-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(2-benzylsulfanylacetyl)amino]-2-methylbutanoic acid?
3-[(2-benzylsulfanylacetyl)amino]-2-methylbutanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzylsulfanylacetyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 113415799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).