3-methyl-2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]butanoic acid

C16H18N2O3S — CID 119170390

IUPAC3-methyl-2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]butanoic acid
SMILESCc1csc(-c2cccc(C(=O)NC(C(=O)O)C(C)C)c2)n1
InChIInChI=1S/C16H18N2O3S/c1-9(2)13(16(20)21)18-14(19)11-5-4-6-12(7-11)15-17-10(3)8-22-15/h4-9,13H,1-3H3,(H,18,19)(H,20,21)
InChIKeyRYDLFQRPIUIASZ-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.96
Rot. Bonds5

About 3-methyl-2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]butanoic acid

3-methyl-2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]butanoic acid (PubChem CID 119170390) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-methyl-2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]butanoic acid
PubChem CID119170390
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name3-methyl-2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]butanoic acid
SMILESCc1csc(-c2cccc(C(=O)NC(C(=O)O)C(C)C)c2)n1
InChIInChI=1S/C16H18N2O3S/c1-9(2)13(16(20)21)18-14(19)11-5-4-6-12(7-11)15-17-10(3)8-22-15/h4-9,13H,1-3H3,(H,18,19)(H,20,21)
InChIKeyRYDLFQRPIUIASZ-UHFFFAOYSA-N
XLogP2.96
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]butanoic acid
CID 120702327
N-[2-(methylamino)propyl]-3-(4-methyl-1,3-thiazol-2-yl)benzamide;dihydrochloride
CID 120828174
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide;dihydrochloride
CID 119606777
(2R)-3-methyl-2-[[2-(3-nitrophenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119369388
3-methyl-N-[(2S)-3-methyl-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]benzamide
CID 2082289
N-(2-cyanopropan-2-yl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 110406254
N-(3,4-dimethoxyphenyl)-3-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 110356068
3-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]-propan-2-ylamino]propanoic acid
CID 119207680
3-(4-methyl-1,3-thiazol-2-yl)-N-(2-phenoxyethoxy)benzamide
CID 110354990
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 120947563
2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 60859011
(2S)-2-[(3-iodobenzoyl)amino]-3-methylbutanoic acid
CID 28831811

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]butanoic acid (CID 119170390) is 3-methyl-2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]butanoic acid is Cc1csc(-c2cccc(C(=O)NC(C(=O)O)C(C)C)c2)n1.
What is the InChIKey of 3-methyl-2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]butanoic acid?
The InChIKey is RYDLFQRPIUIASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-9(2)13(16(20)21)18-14(19)11-5-4-6-12(7-11)15-17-10(3)8-22-15/h4-9,13H,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 3-methyl-2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]butanoic acid?
3-methyl-2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]butanoic acid has a molecular weight of 318.40 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 119170390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).