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

C14H19NO3S — CID 43091556

IUPAC2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CSCc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-10(2)13(14(17)18)15-12(16)9-19-8-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIYOAISGINVKKAB-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.15
Rot. Bonds7

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

2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid (PubChem CID 43091556) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid
PubChem CID43091556
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CSCc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-10(2)13(14(17)18)15-12(16)9-19-8-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIYOAISGINVKKAB-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

Analyze 2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzylsulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79252384
3-[(2-benzylsulfanylacetyl)amino]-2-methylbutanoic acid
CID 113415799
(2R)-3-methyl-2-[(2-phenacylsulfanylacetyl)amino]butanoic acid
CID 119369606
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
(2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 104964864
2-benzylsulfanyl-N-(6-methylheptan-2-yl)acetamide
CID 4051630
(2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid
CID 93252347
(2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid
CID 40551618
2-benzylsulfanyl-N-[(1S)-1-phenylpropyl]acetamide
CID 30381565

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid (CID 43091556) is 2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid is CC(C)C(NC(=O)CSCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid?
The InChIKey is IYOAISGINVKKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10(2)13(14(17)18)15-12(16)9-19-8-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid?
2-[(2-benzylsulfanylacetyl)amino]-3-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 2-[(2-benzylsulfanylacetyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 43091556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).