4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid

C14H19NO4S — CID 61244020

IUPAC4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
SMILESCc1ccc(CSCC(=O)NC(CCO)C(=O)O)cc1
InChIInChI=1S/C14H19NO4S/c1-10-2-4-11(5-3-10)8-20-9-13(17)15-12(6-7-16)14(18)19/h2-5,12,16H,6-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyKKXZVMKEJRERQS-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.18
Rot. Bonds8

About 4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid

4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid (PubChem CID 61244020) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
PubChem CID61244020
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
SMILESCc1ccc(CSCC(=O)NC(CCO)C(=O)O)cc1
InChIInChI=1S/C14H19NO4S/c1-10-2-4-11(5-3-10)8-20-9-13(17)15-12(6-7-16)14(18)19/h2-5,12,16H,6-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyKKXZVMKEJRERQS-UHFFFAOYSA-N
XLogP1.18
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid
CID 78910243
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43387373
(2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid
CID 107821505
(2R)-4-hydroxy-2-[3-(4-methylphenyl)propanoylamino]butanoic acid
CID 107823303
methyl 3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanoate
CID 43407112
(2R)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]-4-hydroxybutanoic acid
CID 107822996
(2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid
CID 93252347
(2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 104964864
(2S)-2-[[2-(2,5-dimethylphenyl)sulfanylacetyl]amino]-4-hydroxybutanoic acid
CID 107822367
(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid
CID 107143903
2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43091792
2-[(2-benzylsulfanylacetyl)amino]-4-sulfanylbutanoic acid
CID 114212579

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid?
The IUPAC name of 4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid (CID 61244020) is 4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid is Cc1ccc(CSCC(=O)NC(CCO)C(=O)O)cc1.
What is the InChIKey of 4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid?
The InChIKey is KKXZVMKEJRERQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10-2-4-11(5-3-10)8-20-9-13(17)15-12(6-7-16)14(18)19/h2-5,12,16H,6-9H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid?
4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 61244020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).