3-methyl-4-(2-prop-2-enylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid

C12H20N2O4S — CID 114187962

IUPAC3-methyl-4-(2-prop-2-enylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid
SMILESC=CCSCCNC(=O)NC1COCC1(C)C(=O)O
InChIInChI=1S/C12H20N2O4S/c1-3-5-19-6-4-13-11(17)14-9-7-18-8-12(9,2)10(15)16/h3,9H,1,4-8H2,2H3,(H,15,16)(H2,13,14,17)
InChIKeyXQISVTLFLNTGHR-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.69
Rot. Bonds7

About 3-methyl-4-(2-prop-2-enylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid

3-methyl-4-(2-prop-2-enylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid (PubChem CID 114187962) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-methyl-4-(2-prop-2-enylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-(2-prop-2-enylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid
PubChem CID114187962
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name3-methyl-4-(2-prop-2-enylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid
SMILESC=CCSCCNC(=O)NC1COCC1(C)C(=O)O
InChIInChI=1S/C12H20N2O4S/c1-3-5-19-6-4-13-11(17)14-9-7-18-8-12(9,2)10(15)16/h3,9H,1,4-8H2,2H3,(H,15,16)(H2,13,14,17)
InChIKeyXQISVTLFLNTGHR-UHFFFAOYSA-N
XLogP0.69
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 106431662
4-[[Methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66239750
4-(2-Methylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid
CID 66241373
4-(3-Methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid
CID 66241569
4-[(2-Methyl-3-methylsulfanylpropyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66241570
4-[Ethyl(2-methylsulfanylethylcarbamoyl)amino]oxolane-3-carboxylic acid
CID 66246348
4-[Ethyl(3-methylsulfanylpropylcarbamoyl)amino]oxolane-3-carboxylic acid
CID 66246349
4-[Ethyl-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66246530
4-[(1,1-Dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-3-methyloxolane-3-carboxylic acid
CID 66248415
3-Methyl-4-[[methyl(thiolan-3-yl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66248972
3-Methyl-4-(thiomorpholine-4-carbonylamino)oxolane-3-carboxylic acid
CID 66249560
3-Methyl-4-(1-methylsulfonylpropan-2-ylcarbamoylamino)oxolane-3-carboxylic acid
CID 66249786

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-prop-2-enylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-(2-prop-2-enylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid (CID 114187962) is 3-methyl-4-(2-prop-2-enylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-(2-prop-2-enylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-(2-prop-2-enylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid is C=CCSCCNC(=O)NC1COCC1(C)C(=O)O.
What is the InChIKey of 3-methyl-4-(2-prop-2-enylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid?
The InChIKey is XQISVTLFLNTGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-3-5-19-6-4-13-11(17)14-9-7-18-8-12(9,2)10(15)16/h3,9H,1,4-8H2,2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-methyl-4-(2-prop-2-enylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid?
3-methyl-4-(2-prop-2-enylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid has a molecular weight of 288.37 g/mol, XLogP of 0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-prop-2-enylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid is sourced from PubChem (CID 114187962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).