2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid

C9H15NO3S — CID 106433133

IUPAC2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid
SMILESC=CCSCCNC(=O)C(C)C(=O)O
InChIInChI=1S/C9H15NO3S/c1-3-5-14-6-4-10-8(11)7(2)9(12)13/h3,7H,1,4-6H2,2H3,(H,10,11)(H,12,13)
InChIKeyDXFCWMZVHNBORC-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.74
Rot. Bonds7

About 2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid

2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid (PubChem CID 106433133) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid
PubChem CID106433133
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid
SMILESC=CCSCCNC(=O)C(C)C(=O)O
InChIInChI=1S/C9H15NO3S/c1-3-5-14-6-4-10-8(11)7(2)9(12)13/h3,7H,1,4-6H2,2H3,(H,10,11)(H,12,13)
InChIKeyDXFCWMZVHNBORC-UHFFFAOYSA-N
XLogP0.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)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

N-(2-prop-2-enylsulfanylethyl)-2-sulfanylpropanamide
CID 106433479
3-methyl-N-(2-prop-2-enylsulfanylethyl)-2-sulfanylbutanamide
CID 106433485
3-(ethylamino)-2-methyl-N-(2-prop-2-enylsulfanylethyl)propanamide
CID 106427513
3-methyl-5-oxo-5-(2-prop-2-enylsulfanylethylamino)pentanoic acid
CID 106426614
(2S,3S)-2-amino-3-methyl-N-(2-prop-2-enylsulfanylethyl)pentanamide
CID 103833010
4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid
CID 113363770
2-[1-(2-prop-2-enylsulfanylethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 106430852
(2R)-3-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430766
(E)-4-oxo-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid
CID 106426638
3-[ethyl(2-prop-2-enylsulfanylethylcarbamoyl)amino]butanoic acid
CID 106430357
(2S)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)hexanoic acid
CID 106430717
4-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)butanoic acid
CID 106430687

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid (CID 106433133) is 2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid is C=CCSCCNC(=O)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid?
The InChIKey is DXFCWMZVHNBORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-3-5-14-6-4-10-8(11)7(2)9(12)13/h3,7H,1,4-6H2,2H3,(H,10,11)(H,12,13).
What are the key properties of 2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid?
2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid has a molecular weight of 217.29 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid is sourced from PubChem (CID 106433133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).