2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-propan-2-ylamino]acetic acid

C16H22N2O4S — CID 119198184

IUPAC2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-propan-2-ylamino]acetic acid
SMILESCc1ccc(NC(=O)CSCC(=O)N(CC(=O)O)C(C)C)cc1
InChIInChI=1S/C16H22N2O4S/c1-11(2)18(8-16(21)22)15(20)10-23-9-14(19)17-13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,17,19)(H,21,22)
InChIKeyIHUWUUYUFQTUFK-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.99
Rot. Bonds8

About 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-propan-2-ylamino]acetic acid

2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-propan-2-ylamino]acetic acid (PubChem CID 119198184) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-propan-2-ylamino]acetic acid
PubChem CID119198184
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-propan-2-ylamino]acetic acid
SMILESCc1ccc(NC(=O)CSCC(=O)N(CC(=O)O)C(C)C)cc1
InChIInChI=1S/C16H22N2O4S/c1-11(2)18(8-16(21)22)15(20)10-23-9-14(19)17-13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,17,19)(H,21,22)
InChIKeyIHUWUUYUFQTUFK-UHFFFAOYSA-N
XLogP1.99
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylphenyl)-2-[2-oxo-2-(4-phenylanilino)ethyl]sulfanylacetamide
CID 8880850
2-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 30099663
3-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60840513
ethyl 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetate
CID 4219982
2-[2-(1,1-diphenylpropan-2-ylamino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 55589263
2-[2-[1-(4-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 55561669
propan-2-yl 4-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732145
2-[2-[4-(2-methylpropanoylamino)anilino]-2-oxoethyl]sulfanylacetic acid
CID 115575099
4-[[2-(4-methylanilino)-2-oxoethyl]-propan-2-ylamino]butanoic acid
CID 60834743
2-[2-[cyclopentyl(ethyl)amino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 134060817
2-(2,3-dihydroxypropylsulfanyl)-N-(4-methylphenyl)acetamide
CID 79682862
2-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 78768315

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-propan-2-ylamino]acetic acid (CID 119198184) is 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-propan-2-ylamino]acetic acid is Cc1ccc(NC(=O)CSCC(=O)N(CC(=O)O)C(C)C)cc1.
What is the InChIKey of 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-propan-2-ylamino]acetic acid?
The InChIKey is IHUWUUYUFQTUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-11(2)18(8-16(21)22)15(20)10-23-9-14(19)17-13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,17,19)(H,21,22).
What are the key properties of 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-propan-2-ylamino]acetic acid?
2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-propan-2-ylamino]acetic acid has a molecular weight of 338.43 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 119198184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).