3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid

C12H15NO3S — CID 60989458

IUPAC3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
SMILESCSc1ccc(C(=O)N(C)CCC(=O)O)cc1
InChIInChI=1S/C12H15NO3S/c1-13(8-7-11(14)15)12(16)9-3-5-10(17-2)6-4-9/h3-6H,7-8H2,1-2H3,(H,14,15)
InChIKeyLQBDOXYCDPBVPQ-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.96
Rot. Bonds5

About 3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid

3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid (PubChem CID 60989458) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
PubChem CID60989458
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
SMILESCSc1ccc(C(=O)N(C)CCC(=O)O)cc1
InChIInChI=1S/C12H15NO3S/c1-13(8-7-11(14)15)12(16)9-3-5-10(17-2)6-4-9/h3-6H,7-8H2,1-2H3,(H,14,15)
InChIKeyLQBDOXYCDPBVPQ-UHFFFAOYSA-N
XLogP1.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[tert-butyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
CID 60825288
3-[(4-ethylbenzoyl)-methylamino]propanoic acid
CID 60989059
3-[[4-[(dimethylamino)methyl]benzoyl]-methylamino]propanoic acid
CID 60989210
N-benzyl-N-methyl-4-methylsulfanylbenzamide
CID 78791696
N-(2-hydroxy-2-methylpropyl)-N-methyl-4-methylsulfanylbenzamide
CID 79384071
3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 60988631
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-4-methylsulfanylbenzamide
CID 78794109
4-[(4-acetylbenzoyl)-methylamino]butanoic acid
CID 119172709
N-[2-(diethylamino)-2-oxoethyl]-N-methyl-4-methylsulfanylbenzamide
CID 78816760
3-[methyl-(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 60989966
N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-methylsulfanylbenzamide
CID 79651919
3-[[2-[benzoyl(methyl)amino]acetyl]-methylamino]propanoic acid
CID 60988422

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid (CID 60989458) is 3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid is CSc1ccc(C(=O)N(C)CCC(=O)O)cc1.
What is the InChIKey of 3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid?
The InChIKey is LQBDOXYCDPBVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-13(8-7-11(14)15)12(16)9-3-5-10(17-2)6-4-9/h3-6H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid?
3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid has a molecular weight of 253.32 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 60989458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).