3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid

C13H17NO4S — CID 43238806

IUPAC3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
SMILESCc1ccc(SCC(=O)NC(C(=O)O)C(C)O)cc1
InChIInChI=1S/C13H17NO4S/c1-8-3-5-10(6-4-8)19-7-11(16)14-12(9(2)15)13(17)18/h3-6,9,12,15H,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyBPKARSVYMNWIFJ-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.04
Rot. Bonds6

About 3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid

3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid (PubChem CID 43238806) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
PubChem CID43238806
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
SMILESCc1ccc(SCC(=O)NC(C(=O)O)C(C)O)cc1
InChIInChI=1S/C13H17NO4S/c1-8-3-5-10(6-4-8)19-7-11(16)14-12(9(2)15)13(17)18/h3-6,9,12,15H,7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyBPKARSVYMNWIFJ-UHFFFAOYSA-N
XLogP1.04
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-hydroxy-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]butanoic acid
CID 104964356
(2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 104964864
3-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43240777
3-hydroxy-2-[[2-(4-methylphenyl)acetyl]amino]butanoic acid
CID 43235600
(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011185
2-(4-methylphenyl)sulfanyl-N-pentan-2-ylacetamide
CID 2954459
2-(4-methylphenyl)sulfanyl-N-[1-(4-sulfamoylphenyl)ethyl]acetamide
CID 51146576
3-hydroxy-2-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 43238728
2-methyl-4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 80538437
2-(4-methylphenyl)sulfanyl-N-(1-phenylpropyl)acetamide
CID 43905510
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011227
N-[1-(2,4-dimethylphenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 46771387

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid (CID 43238806) is 3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid is Cc1ccc(SCC(=O)NC(C(=O)O)C(C)O)cc1.
What is the InChIKey of 3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid?
The InChIKey is BPKARSVYMNWIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-8-3-5-10(6-4-8)19-7-11(16)14-12(9(2)15)13(17)18/h3-6,9,12,15H,7H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid?
3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid is sourced from PubChem (CID 43238806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).