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

C14H19NO3S — CID 43387373

IUPAC2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CSCc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-3-12(14(17)18)15-13(16)9-19-8-11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyFRVXCQYNKCRRTJ-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.21
Rot. Bonds7

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

2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid (PubChem CID 43387373) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
PubChem CID43387373
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CSCc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-3-12(14(17)18)15-13(16)9-19-8-11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyFRVXCQYNKCRRTJ-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanedioic acid
CID 78910243
(2R)-4-amino-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid
CID 107821505
4-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 61244020
N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 40613910
2-[(4-methylphenyl)methylsulfanyl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 94016651
(2S,3R)-3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 104964864
methyl 3-hydroxy-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]propanoate
CID 43407112
N-[1-(2,4-dimethylphenyl)propyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 132652315
(2R)-2-[(2-benzylsulfanylacetyl)amino]pentanoic acid
CID 93252347
2-[(4-methylphenyl)methylsulfanyl]-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 28633748
(2S)-2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-2-phenylacetamide
CID 42377293
(2S)-2-[(2-benzylsulfanylacetyl)amino]hexanoic acid
CID 107143903

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid (CID 43387373) is 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid is CCC(NC(=O)CSCc1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid?
The InChIKey is FRVXCQYNKCRRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-3-12(14(17)18)15-13(16)9-19-8-11-6-4-10(2)5-7-11/h4-7,12H,3,8-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid?
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid is sourced from PubChem (CID 43387373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).