2-acetamido-4-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanylbutanoic acid

C17H24N2O4S — CID 78171764

IUPAC2-acetamido-4-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanylbutanoic acid
SMILESCC(=O)NC(CCSCC(=O)N(c1ccccc1)C(C)C)C(=O)O
InChIInChI=1S/C17H24N2O4S/c1-12(2)19(14-7-5-4-6-8-14)16(21)11-24-10-9-15(17(22)23)18-13(3)20/h4-8,12,15H,9-11H2,1-3H3,(H,18,20)(H,22,23)
InChIKeyYSDQKENKWNYMPI-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.14
Rot. Bonds9

About 2-acetamido-4-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanylbutanoic acid

2-acetamido-4-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanylbutanoic acid (PubChem CID 78171764) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-acetamido-4-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-acetamido-4-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanylbutanoic acid
PubChem CID78171764
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name2-acetamido-4-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanylbutanoic acid
SMILESCC(=O)NC(CCSCC(=O)N(c1ccccc1)C(C)C)C(=O)O
InChIInChI=1S/C17H24N2O4S/c1-12(2)19(14-7-5-4-6-8-14)16(21)11-24-10-9-15(17(22)23)18-13(3)20/h4-8,12,15H,9-11H2,1-3H3,(H,18,20)(H,22,23)
InChIKeyYSDQKENKWNYMPI-UHFFFAOYSA-N
XLogP2.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-acetamido-4-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanylbutanoic 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-acetamido-4-(carboxymethylsulfanyl)butanoic acid
CID 19959632
2-acetamido-4-ethylsulfanylbutanoic acid
CID 2724725
(2R)-2-acetamido-3-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 107774822
2-dihydroxyphosphinothioylsulfanyl-N-phenyl-N-propan-2-ylacetamide
CID 149151907
2-acetamido-4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoic acid
CID 79218939
2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-phenyl-N-propan-2-ylacetamide;hydrochloride
CID 120663653
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
2-acetamido-3-(benzyldisulfanyl)propanoic acid
CID 175403676
2-(3-hydroxyazetidin-1-yl)-N-phenyl-N-propan-2-ylacetamide
CID 63282516
4-ethylsulfanyl-2-[(4-phenylbenzoyl)amino]butanoic acid
CID 108766780
(2R)-2-acetamido-3-(3-phenylpropylsulfanyl)propanoic acid
CID 107774425
[2-oxo-2-(N-propan-2-ylanilino)ethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132820

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanylbutanoic acid?
The IUPAC name of 2-acetamido-4-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanylbutanoic acid (CID 78171764) is 2-acetamido-4-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-acetamido-4-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-acetamido-4-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanylbutanoic acid is CC(=O)NC(CCSCC(=O)N(c1ccccc1)C(C)C)C(=O)O.
What is the InChIKey of 2-acetamido-4-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanylbutanoic acid?
The InChIKey is YSDQKENKWNYMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-12(2)19(14-7-5-4-6-8-14)16(21)11-24-10-9-15(17(22)23)18-13(3)20/h4-8,12,15H,9-11H2,1-3H3,(H,18,20)(H,22,23).
What are the key properties of 2-acetamido-4-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanylbutanoic acid?
2-acetamido-4-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanylbutanoic acid has a molecular weight of 352.46 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-[2-oxo-2-(N-propan-2-ylanilino)ethyl]sulfanylbutanoic acid is sourced from PubChem (CID 78171764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).