2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid

C13H16ClNO3S — CID 81223186

IUPAC2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(SCC(=O)NCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO3S/c1-13(2,12(17)18)19-8-11(16)15-7-9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUUSLWNYDGISTCM-UHFFFAOYSA-N
MW301.79 g/mol
LogP2.55
Rot. Bonds6

About 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid

2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (PubChem CID 81223186) has the molecular formula C13H16ClNO3S and a molecular weight of 301.79 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
PubChem CID81223186
Molecular FormulaC13H16ClNO3S
Molecular Weight301.79 g/mol
Exact Mass301.05
IUPAC Name2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(SCC(=O)NCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C13H16ClNO3S/c1-13(2,12(17)18)19-8-11(16)15-7-9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyUUSLWNYDGISTCM-UHFFFAOYSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.79
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81222834
2-benzylsulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 880125
2-(tert-butylamino)-N-[(4-chlorophenyl)methyl]acetamide
CID 78907391
2-tert-butylsulfanyl-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 78768343
N-[(4-chlorophenyl)methyl]-2-(2-methylsulfonylethylsulfanyl)acetamide
CID 56782791
2-[[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79790533
4-[(4-chlorophenyl)methylamino]-4-oxobutanoic acid
CID 879591
3-[(4-chlorophenyl)methylcarbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173045
2-(4-chlorophenyl)-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 47380839
N-[(4-tert-butylphenyl)methyl]-2-(4-chloroanilino)acetamide
CID 68695951
3-chloro-N-[(4-chlorophenyl)methyl]-2,2-dimethylpropanamide
CID 19429474
2-[2-(4-chlorophenoxy)ethylsulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 38958373

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (CID 81223186) is 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is CC(C)(SCC(=O)NCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is UUSLWNYDGISTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-13(2,12(17)18)19-8-11(16)15-7-9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 301.79 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 81223186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).