2-methyl-2-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid

C13H17NO3S — CID 61261706

IUPAC2-methyl-2-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
SMILESCSc1ccc(C)c(C(=O)NC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H17NO3S/c1-8-5-6-9(18-4)7-10(8)11(15)14-13(2,3)12(16)17/h5-7H,1-4H3,(H,14,15)(H,16,17)
InChIKeyWHZJFGNXNOQTIP-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.31
Rot. Bonds4

About 2-methyl-2-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid

2-methyl-2-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid (PubChem CID 61261706) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-methyl-2-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
PubChem CID61261706
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name2-methyl-2-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
SMILESCSc1ccc(C)c(C(=O)NC(C)(C)C(=O)O)c1
InChIInChI=1S/C13H17NO3S/c1-8-5-6-9(18-4)7-10(8)11(15)14-13(2,3)12(16)17/h5-7H,1-4H3,(H,14,15)(H,16,17)
InChIKeyWHZJFGNXNOQTIP-UHFFFAOYSA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-amino-2-methylpropan-2-yl)-2-methyl-5-methylsulfanylbenzamide
CID 119522951
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-methylsulfanylbenzamide
CID 65110031
N-(2-acetamidoethyl)-2-methyl-5-methylsulfanylbenzamide
CID 47149231
2-[(2-fluoro-3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 81481164
N-(2-methoxyethoxy)-2-methyl-5-methylsulfanylbenzamide
CID 79676305
3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
CID 60825144
5-methyl-2-[(2-methyl-5-methylsulfanylbenzoyl)amino]thiophene-3-carboxylic acid
CID 63616313
2-methoxy-3-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
CID 106107843
2-[(2-methyl-5-methylsulfanylbenzoyl)amino]pyridine-3-carboxylic acid
CID 63652866
2-[(2,6-dimethylpyridine-3-carbonyl)amino]-2-methylpropanoic acid
CID 62829026
N-(4-methoxyphenyl)-2-methyl-5-methylsulfanylbenzamide
CID 47148827
N-(2-fluoro-5-methylphenyl)-2-methyl-5-methylsulfanylbenzamide
CID 47148805

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid?
The IUPAC name of 2-methyl-2-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid (CID 61261706) is 2-methyl-2-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid is CSc1ccc(C)c(C(=O)NC(C)(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-2-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid?
The InChIKey is WHZJFGNXNOQTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-8-5-6-9(18-4)7-10(8)11(15)14-13(2,3)12(16)17/h5-7H,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-2-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid?
2-methyl-2-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 61261706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).