2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid

C14H19NO3S — CID 62389198

IUPAC2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cc1cccc(C)c1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-10-4-3-5-11(8-10)9-13(16)15-12(14(17)18)6-7-19-2/h3-5,8,12H,6-7,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyMSBUSUIMQHYPLA-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.86
Rot. Bonds7

About 2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 62389198) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID62389198
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cc1cccc(C)c1)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-10-4-3-5-11(8-10)9-13(16)15-12(14(17)18)6-7-19-2/h3-5,8,12H,6-7,9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyMSBUSUIMQHYPLA-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906532
2-[2-(3-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 62313413
2-(3-methylanilino)-4-methylsulfanylbutanoic acid
CID 60994771
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 62389938
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 28934137
(2R)-4-amino-2-[[2-(3-methylphenyl)acetyl]amino]-4-oxobutanoic acid
CID 114004738
bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
CID 135183844
2-[[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 62390110
(2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 28777321
(2S)-4-methylsulfanyl-2-(4-phenylbutanoylamino)butanoic acid
CID 28939617
2-[(2-benzylsulfanylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43091792
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16785909

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 62389198) is 2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Cc1cccc(C)c1)C(=O)O.
What is the InChIKey of 2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is MSBUSUIMQHYPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10-4-3-5-11(8-10)9-13(16)15-12(14(17)18)6-7-19-2/h3-5,8,12H,6-7,9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 281.38 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 62389198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).