2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid

C11H13NO3S — CID 115141410

IUPAC2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid
SMILESCSc1ccc(CN(C)C(=O)C(=O)O)cc1
InChIInChI=1S/C11H13NO3S/c1-12(10(13)11(14)15)7-8-3-5-9(16-2)6-4-8/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyZNKCBFABBVKGDM-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.45
Rot. Bonds3

About 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid

2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid (PubChem CID 115141410) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid
PubChem CID115141410
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid
SMILESCSc1ccc(CN(C)C(=O)C(=O)O)cc1
InChIInChI=1S/C11H13NO3S/c1-12(10(13)11(14)15)7-8-3-5-9(16-2)6-4-8/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyZNKCBFABBVKGDM-UHFFFAOYSA-N
XLogP1.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide
CID 115193789
N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
CID 43616405
2,2,2-trifluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 62734863
3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea
CID 115192806
3-hydroxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 115139196
2-[methyl-[[4-(2-methylpropyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 115141371
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetic acid
CID 43386086
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide
CID 115167959
N-benzyl-N-methyl-4-methylsulfanylbenzamide
CID 78791696
2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 43346484
2-hydroxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-phenylacetamide
CID 110879948
(2R)-2-amino-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-phenylacetamide
CID 61163105

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid (CID 115141410) is 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid is CSc1ccc(CN(C)C(=O)C(=O)O)cc1.
What is the InChIKey of 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid?
The InChIKey is ZNKCBFABBVKGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-12(10(13)11(14)15)7-8-3-5-9(16-2)6-4-8/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid?
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid has a molecular weight of 239.30 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid is sourced from PubChem (CID 115141410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).