2-[2-[[4-(methylcarbamoyl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid

C13H16N2O4S — CID 104569186

IUPAC2-[2-[[4-(methylcarbamoyl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCNC(=O)c1ccc(CNC(=O)CSCC(=O)O)cc1
InChIInChI=1S/C13H16N2O4S/c1-14-13(19)10-4-2-9(3-5-10)6-15-11(16)7-20-8-12(17)18/h2-5H,6-8H2,1H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyMFKPSBMANVNABN-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.48
Rot. Bonds7

About 2-[2-[[4-(methylcarbamoyl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[4-(methylcarbamoyl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569186) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[2-[[4-(methylcarbamoyl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[4-(methylcarbamoyl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569186
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name2-[2-[[4-(methylcarbamoyl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCNC(=O)c1ccc(CNC(=O)CSCC(=O)O)cc1
InChIInChI=1S/C13H16N2O4S/c1-14-13(19)10-4-2-9(3-5-10)6-15-11(16)7-20-8-12(17)18/h2-5H,6-8H2,1H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyMFKPSBMANVNABN-UHFFFAOYSA-N
XLogP0.48
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[4-(methylcarbamoyl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic 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

2-[2-[(4-hydroxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 114331303
ethane;N-methyl-4-[(propanoylamino)methyl]benzamide
CID 145404666
3-methyl-5-[[4-(methylcarbamoyl)phenyl]methylamino]-5-oxopentanoic acid
CID 62964546
4-[(carbamoylamino)methyl]-N-methylbenzamide
CID 39969427
4-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]benzoic acid
CID 120512069
2-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569128
2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylamino]-3-oxopropanoic acid
CID 114898130
4-[(6-aminohexanoylamino)methyl]-N-methylbenzamide
CID 61251692
N-methyl-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 47116390
2-[2-[(1-methylpyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569715
2-[2-[4-(ethylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569378
2-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]ethyl]sulfanylacetic acid
CID 120550099

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(methylcarbamoyl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[4-(methylcarbamoyl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid (CID 104569186) is 2-[2-[[4-(methylcarbamoyl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[4-(methylcarbamoyl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[4-(methylcarbamoyl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid is CNC(=O)c1ccc(CNC(=O)CSCC(=O)O)cc1.
What is the InChIKey of 2-[2-[[4-(methylcarbamoyl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is MFKPSBMANVNABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-14-13(19)10-4-2-9(3-5-10)6-15-11(16)7-20-8-12(17)18/h2-5H,6-8H2,1H3,(H,14,19)(H,15,16)(H,17,18).
What are the key properties of 2-[2-[[4-(methylcarbamoyl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[4-(methylcarbamoyl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 296.35 g/mol, XLogP of 0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(methylcarbamoyl)phenyl]methylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).