4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid

C12H22N2O3S — CID 113363770

IUPAC4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid
SMILESC=CCSCCNC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-4-6-18-7-5-13-12(17)14-10(11(15)16)8-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,15,16)(H2,13,14,17)
InChIKeyLICKJIQSGQUEGI-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.70
Rot. Bonds9

About 4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid

4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid (PubChem CID 113363770) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid
PubChem CID113363770
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid
SMILESC=CCSCCNC(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C12H22N2O3S/c1-4-6-18-7-5-13-12(17)14-10(11(15)16)8-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,15,16)(H2,13,14,17)
InChIKeyLICKJIQSGQUEGI-UHFFFAOYSA-N
XLogP1.70
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic 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

(2R)-3-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430766
4-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)butanoic acid
CID 106430687
(2S)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)hexanoic acid
CID 106430717
4-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 5203078
(2S)-4-methyl-2-(4-methylpentylcarbamoylamino)pentanoic acid
CID 63003592
(2S)-3-(1H-imidazol-5-yl)-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430735
(2S)-2-(3-aminopropylcarbamoylamino)-4-methylpentanoic acid
CID 62273310
4-methyl-2-(5-methylhexylcarbamoylamino)pentanoic acid
CID 115326694
(2S)-4-methyl-2-[(4-methyl-3-oxopent-4-enyl)carbamoylamino]pentanoic acid
CID 139803184
N-(2-prop-2-enylsulfanylethyl)-2-sulfanylpropanamide
CID 106433479
2-[2-(methanesulfonamido)ethylcarbamoylamino]-4-methylpentanoic acid
CID 61201865
(2R)-4-methyl-2-(methylcarbamoylamino)pentanoic acid
CID 30070504

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid?
The IUPAC name of 4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid (CID 113363770) is 4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid is C=CCSCCNC(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid?
The InChIKey is LICKJIQSGQUEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-4-6-18-7-5-13-12(17)14-10(11(15)16)8-9(2)3/h4,9-10H,1,5-8H2,2-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid?
4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid has a molecular weight of 274.39 g/mol, XLogP of 1.70, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 113363770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).