3-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoylamino]propanoic acid

C16H22N2O4S — CID 82032975

IUPAC3-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoylamino]propanoic acid
SMILESCc1ccc(NC(=O)CSC(C)C(=O)NCCC(=O)O)cc1C
InChIInChI=1S/C16H22N2O4S/c1-10-4-5-13(8-11(10)2)18-14(19)9-23-12(3)16(22)17-7-6-15(20)21/h4-5,8,12H,6-7,9H2,1-3H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeySLRSVIIGNVKPOB-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.95
Rot. Bonds8

About 3-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoylamino]propanoic acid

3-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoylamino]propanoic acid (PubChem CID 82032975) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoylamino]propanoic acid
PubChem CID82032975
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name3-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoylamino]propanoic acid
SMILESCc1ccc(NC(=O)CSC(C)C(=O)NCCC(=O)O)cc1C
InChIInChI=1S/C16H22N2O4S/c1-10-4-5-13(8-11(10)2)18-14(19)9-23-12(3)16(22)17-7-6-15(20)21/h4-5,8,12H,6-7,9H2,1-3H3,(H,17,22)(H,18,19)(H,20,21)
InChIKeySLRSVIIGNVKPOB-UHFFFAOYSA-N
XLogP1.95
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoylamino]propanoic 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

3-[[2-(3,4-dimethylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466525
4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid
CID 82032997
N-(3,4-dimethylphenyl)-2-(3-hydroxybutan-2-ylsulfanyl)acetamide
CID 113244448
2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119350440
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119171529
N-(2-aminoethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 82032405
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-(2-methylphenyl)ethyl]propanamide
CID 55361033
4-[3-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-4-oxobutanoic acid
CID 18897003
3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466628
(2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide
CID 2271946
(2S)-N-(3-chloro-4-methylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730363
(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 9301686

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoylamino]propanoic acid?
The IUPAC name of 3-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoylamino]propanoic acid (CID 82032975) is 3-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoylamino]propanoic acid.
What is the SMILES notation for 3-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoylamino]propanoic acid?
The canonical SMILES for 3-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoylamino]propanoic acid is Cc1ccc(NC(=O)CSC(C)C(=O)NCCC(=O)O)cc1C.
What is the InChIKey of 3-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoylamino]propanoic acid?
The InChIKey is SLRSVIIGNVKPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-10-4-5-13(8-11(10)2)18-14(19)9-23-12(3)16(22)17-7-6-15(20)21/h4-5,8,12H,6-7,9H2,1-3H3,(H,17,22)(H,18,19)(H,20,21).
What are the key properties of 3-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoylamino]propanoic acid?
3-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoylamino]propanoic acid has a molecular weight of 338.43 g/mol, XLogP of 1.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoylamino]propanoic acid is sourced from PubChem (CID 82032975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).