3-[ethyl(2-prop-2-enylsulfanylethylcarbamoyl)amino]butanoic acid

C12H22N2O3S — CID 106430357

IUPAC3-[ethyl(2-prop-2-enylsulfanylethylcarbamoyl)amino]butanoic acid
SMILESC=CCSCCNC(=O)N(CC)C(C)CC(=O)O
InChIInChI=1S/C12H22N2O3S/c1-4-7-18-8-6-13-12(17)14(5-2)10(3)9-11(15)16/h4,10H,1,5-9H2,2-3H3,(H,13,17)(H,15,16)
InChIKeyAPIAMUPLUSKLDD-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.80
Rot. Bonds9

About 3-[ethyl(2-prop-2-enylsulfanylethylcarbamoyl)amino]butanoic acid

3-[ethyl(2-prop-2-enylsulfanylethylcarbamoyl)amino]butanoic acid (PubChem CID 106430357) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-[ethyl(2-prop-2-enylsulfanylethylcarbamoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl(2-prop-2-enylsulfanylethylcarbamoyl)amino]butanoic acid
PubChem CID106430357
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name3-[ethyl(2-prop-2-enylsulfanylethylcarbamoyl)amino]butanoic acid
SMILESC=CCSCCNC(=O)N(CC)C(C)CC(=O)O
InChIInChI=1S/C12H22N2O3S/c1-4-7-18-8-6-13-12(17)14(5-2)10(3)9-11(15)16/h4,10H,1,5-9H2,2-3H3,(H,13,17)(H,15,16)
InChIKeyAPIAMUPLUSKLDD-UHFFFAOYSA-N
XLogP1.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-oxo-5-(2-prop-2-enylsulfanylethylamino)pentanoic acid
CID 106426614
2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid
CID 106433133
3-[3-(dimethylamino)propylcarbamoyl-ethylamino]butanoic acid
CID 62827325
3-[2-ethoxyethylcarbamoyl(ethyl)amino]butanoic acid
CID 55122563
N-(2-prop-2-enylsulfanylethyl)-2-sulfanylpropanamide
CID 106433479
3-[ethyl(4,4,4-trifluorobutylcarbamoyl)amino]butanoic acid
CID 113327926
3-(ethylamino)-2-methyl-N-(2-prop-2-enylsulfanylethyl)propanamide
CID 106427513
3-[ethyl-[2-(3-methylbutoxy)ethylcarbamoyl]amino]butanoic acid
CID 62828246
3-methyl-N-(2-prop-2-enylsulfanylethyl)-2-sulfanylbutanamide
CID 106433485
(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

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-prop-2-enylsulfanylethylcarbamoyl)amino]butanoic acid?
The IUPAC name of 3-[ethyl(2-prop-2-enylsulfanylethylcarbamoyl)amino]butanoic acid (CID 106430357) is 3-[ethyl(2-prop-2-enylsulfanylethylcarbamoyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl(2-prop-2-enylsulfanylethylcarbamoyl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl(2-prop-2-enylsulfanylethylcarbamoyl)amino]butanoic acid is C=CCSCCNC(=O)N(CC)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl(2-prop-2-enylsulfanylethylcarbamoyl)amino]butanoic acid?
The InChIKey is APIAMUPLUSKLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-4-7-18-8-6-13-12(17)14(5-2)10(3)9-11(15)16/h4,10H,1,5-9H2,2-3H3,(H,13,17)(H,15,16).
What are the key properties of 3-[ethyl(2-prop-2-enylsulfanylethylcarbamoyl)amino]butanoic acid?
3-[ethyl(2-prop-2-enylsulfanylethylcarbamoyl)amino]butanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-prop-2-enylsulfanylethylcarbamoyl)amino]butanoic acid is sourced from PubChem (CID 106430357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).