2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid

C14H19NO3S2 — CID 43091792

IUPAC2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CSCc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3S2/c1-19-8-7-12(14(17)18)15-13(16)10-20-9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyLOXQRAHHYGNOPX-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.24
Rot. Bonds9

About 2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid

2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 43091792) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID43091792
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Name2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)CSCc1ccccc1)C(=O)O
InChIInChI=1S/C14H19NO3S2/c1-19-8-7-12(14(17)18)15-13(16)10-20-9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,15,16)(H,17,18)
InChIKeyLOXQRAHHYGNOPX-UHFFFAOYSA-N
XLogP2.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic 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

(2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid
CID 93252347
(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid
CID 107143903
2-[(2-benzylsulfanylacetyl)amino]-4-sulfanylbutanoic acid
CID 114212579
2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 43238546
4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43238667
(2R)-2-[(2-benzylsulfanylacetyl)amino]-4-methylpentanoic acid
CID 78975413
(2R)-4-amino-2-[(2-benzylsulfanylacetyl)amino]-4-oxobutanoic acid
CID 107821037
(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
CID 28939617
(2R)-2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906532
4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 61244020
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 62389198
2-benzylsulfanyl-N-[(2S)-butan-2-yl]acetamide
CID 40654458

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid (CID 43091792) is 2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)CSCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is LOXQRAHHYGNOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-19-8-7-12(14(17)18)15-13(16)10-20-9-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid?
2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 313.44 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43091792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).