2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid

C13H17NO3S — CID 3829103

IUPAC2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-9-4-3-5-10(8-9)12(15)14-11(13(16)17)6-7-18-2/h3-5,8,11H,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyYDRMLJOOOGRGNI-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.93
Rot. Bonds6

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

2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 3829103) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID3829103
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cccc(C)c1)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-9-4-3-5-10(8-9)12(15)14-11(13(16)17)6-7-18-2/h3-5,8,11H,6-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyYDRMLJOOOGRGNI-UHFFFAOYSA-N
XLogP1.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Hippuric Acid
CID 464
Abt-839
CID 447312
3-Methylhippuric Acid
CID 99223
(2S)-3-methyl-2-(phenylformamido)butanoic acid
CID 730290
(2S)-2-{[4-({[(2S)-1-cyclohexyl-3-(ethylsulfanyl)propan-2-yl]amino}methyl)-2-(2-methylphenyl)phenyl]formamido}-4-(methylsulfanyl)butanoic acid
CID 10721546
Phe-Met
CID 7010506
N-benzoyl-D-alanine
CID 91514
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-cyclohexylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10555729
lithium (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23679292
Benzoyl-dl-methionine
CID 295480
3-Methyl-2-[(4-methylphenyl)formamido]butanoic acid
CID 2941839
N-benzoyl-L-alanine
CID 709778

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 3829103) is 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1cccc(C)c1)C(=O)O.
What is the InChIKey of 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is YDRMLJOOOGRGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9-4-3-5-10(8-9)12(15)14-11(13(16)17)6-7-18-2/h3-5,8,11H,6-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 267.35 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 3829103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).