4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid

C13H17NO3S2 — CID 43238667

IUPAC4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
SMILESCSCCC(NC(=O)CSc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3S2/c1-18-8-7-11(13(16)17)14-12(15)9-19-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyHJLOZFSXPBTPGU-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.10
Rot. Bonds8

About 4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid

4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid (PubChem CID 43238667) has the molecular formula C13H17NO3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
PubChem CID43238667
Molecular FormulaC13H17NO3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
SMILESCSCCC(NC(=O)CSc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3S2/c1-18-8-7-11(13(16)17)14-12(15)9-19-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyHJLOZFSXPBTPGU-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-methylsulfanyl-2-[(2-pyridin-4-ylsulfanylacetyl)amino]butanoic acid
CID 93306045
2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43091792
(E)-2-[(2-phenylsulfanylacetyl)amino]hex-4-enoic acid
CID 120693896
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16785909
(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
CID 28939617
4-methylsulfanyl-2-[[2-[[(E)-3-phenylprop-2-enyl]amino]acetyl]amino]butanoic acid
CID 67610259
(2S)-4-methylsulfanyl-2-[3-(2-oxo-1-pyridinyl)propanoylamino]butanoic acid
CID 61152547
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
2-[[2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18490908
2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 56920071
(2S)-4-methylsulfanyl-2-[[2-(6-oxo-3-phenylpyridazin-1-yl)acetyl]amino]butanoic acid
CID 51048855
3,3-dimethyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43467436

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid (CID 43238667) is 4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid is CSCCC(NC(=O)CSc1ccccc1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid?
The InChIKey is HJLOZFSXPBTPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S2/c1-18-8-7-11(13(16)17)14-12(15)9-19-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid?
4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid has a molecular weight of 299.42 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid is sourced from PubChem (CID 43238667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).