2-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]sulfanylacetic acid

C15H20N2O4S — CID 120770556

IUPAC2-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]sulfanylacetic acid
SMILESCc1cc(C)c(NC(=O)CNC(=O)CSCC(=O)O)c(C)c1
InChIInChI=1S/C15H20N2O4S/c1-9-4-10(2)15(11(3)5-9)17-12(18)6-16-13(19)7-22-8-14(20)21/h4-5H,6-8H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyPCWRFDCWLPAWAT-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.48
Rot. Bonds7

About 2-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]sulfanylacetic acid

2-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]sulfanylacetic acid (PubChem CID 120770556) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 2-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]sulfanylacetic acid
PubChem CID120770556
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name2-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]sulfanylacetic acid
SMILESCc1cc(C)c(NC(=O)CNC(=O)CSCC(=O)O)c(C)c1
InChIInChI=1S/C15H20N2O4S/c1-9-4-10(2)15(11(3)5-9)17-12(18)6-16-13(19)7-22-8-14(20)21/h4-5H,6-8H2,1-3H3,(H,16,19)(H,17,18)(H,20,21)
InChIKeyPCWRFDCWLPAWAT-UHFFFAOYSA-N
XLogP1.48
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]sulfanylacetic acid with MolForge

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Related Compounds

2-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237551
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
3-amino-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide;hydrochloride
CID 119269153
2-[[2-[[5-(2-amino-2-oxoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 30399532
2-[(2-morpholin-4-ylacetyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 27135445
2-(ethylcarbamothioylamino)-N-(2,4,6-trimethylphenyl)acetamide
CID 8676937
3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237231
tert-butyl N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamate
CID 25239151
2-[(4-methylphenyl)carbamoylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 51579223
2,4-dimethyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]benzamide
CID 26713980
N-naphthalen-2-yl-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylacetamide
CID 1322911
3-oxo-N-(2,4,6-trimethylphenyl)butanamide
CID 793589

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]sulfanylacetic acid (CID 120770556) is 2-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]sulfanylacetic acid is Cc1cc(C)c(NC(=O)CNC(=O)CSCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]sulfanylacetic acid?
The InChIKey is PCWRFDCWLPAWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-9-4-10(2)15(11(3)5-9)17-12(18)6-16-13(19)7-22-8-14(20)21/h4-5H,6-8H2,1-3H3,(H,16,19)(H,17,18)(H,20,21).
What are the key properties of 2-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]sulfanylacetic acid?
2-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]sulfanylacetic acid has a molecular weight of 324.40 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]sulfanylacetic acid is sourced from PubChem (CID 120770556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).