(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid

C14H19NO3S — CID 30045030

IUPAC(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1ccc(C)cc1C)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-9-4-5-11(10(2)8-9)13(16)15-12(14(17)18)6-7-19-3/h4-5,8,12H,6-7H2,1-3H3,(H,15,16)(H,17,18)/t12-/m1/s1
InChIKeyPFNXMBUBUGADRN-GFCCVEGCSA-N
MW281.38 g/mol
LogP2.24
Rot. Bonds6

About (2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid

(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 30045030) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID30045030
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)c1ccc(C)cc1C)C(=O)O
InChIInChI=1S/C14H19NO3S/c1-9-4-5-11(10(2)8-9)13(16)15-12(14(17)18)6-7-19-3/h4-5,8,12H,6-7H2,1-3H3,(H,15,16)(H,17,18)/t12-/m1/s1
InChIKeyPFNXMBUBUGADRN-GFCCVEGCSA-N
XLogP2.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906231
(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 62515997
(2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152833
2-[(2,4-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780822
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 40553433
2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 16778381
2-[[4-methyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;N-methyl-N-phenylmethoxymethanamine
CID 22014263
(2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909174
2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001394
(2R)-2-[(1,2-dimethylpyrrole-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 126446498
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 106500234
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642117

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 30045030) is (2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)c1ccc(C)cc1C)C(=O)O.
What is the InChIKey of (2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PFNXMBUBUGADRN-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-9-4-5-11(10(2)8-9)13(16)15-12(14(17)18)6-7-19-3/h4-5,8,12H,6-7H2,1-3H3,(H,15,16)(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 30045030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).