2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid

C14H16N2O3S — CID 81230784

IUPAC2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(SCC(=O)N(CC#N)c1ccccc1)C(=O)O
InChIInChI=1S/C14H16N2O3S/c1-14(2,13(18)19)20-10-12(17)16(9-8-15)11-6-4-3-5-7-11/h3-7H,9-10H2,1-2H3,(H,18,19)
InChIKeyDUTGFBDWJGSJEV-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.14
Rot. Bonds6

About 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid

2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (PubChem CID 81230784) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
PubChem CID81230784
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
SMILESCC(C)(SCC(=O)N(CC#N)c1ccccc1)C(=O)O
InChIInChI=1S/C14H16N2O3S/c1-14(2,13(18)19)20-10-12(17)16(9-8-15)11-6-4-3-5-7-11/h3-7H,9-10H2,1-2H3,(H,18,19)
InChIKeyDUTGFBDWJGSJEV-UHFFFAOYSA-N
XLogP2.14
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic 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-methyl-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 81222480
ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
CID 78760511
2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789852
2-[(4-chlorophenyl)methylsulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 29432216
N-(cyanomethyl)-2-methyl-N-phenylpropanamide
CID 82126045
2-amino-4-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylbutanoic acid
CID 60919980
N-(cyanomethyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-phenylacetamide
CID 112777798
N-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide
CID 106672579
2-[2-[benzyl(methyl)amino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81230408
N-(cyanomethyl)-N-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 8706051
2-[(6-amino-3-pyridinyl)sulfanyl]-N-(cyanomethyl)-N-phenylacetamide
CID 43301599
2-(N-[2-(cyanomethylsulfanyl)acetyl]anilino)acetic acid
CID 54926788

Frequently Asked Questions

What is the IUPAC name of 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid (CID 81230784) is 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is CC(C)(SCC(=O)N(CC#N)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is DUTGFBDWJGSJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-14(2,13(18)19)20-10-12(17)16(9-8-15)11-6-4-3-5-7-11/h3-7H,9-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid?
2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 292.36 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 81230784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).