3-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid

C10H18N2O4S — CID 64894112

IUPAC3-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid
SMILESCSCCCNC(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C10H18N2O4S/c1-17-6-2-4-11-9(15)12-10(8(13)14)3-5-16-7-10/h2-7H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyLPQHGHOSCRBZKN-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.28
Rot. Bonds6

About 3-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid

3-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid (PubChem CID 64894112) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid
PubChem CID64894112
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name3-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid
SMILESCSCCCNC(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C10H18N2O4S/c1-17-6-2-4-11-9(15)12-10(8(13)14)3-5-16-7-10/h2-7H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeyLPQHGHOSCRBZKN-UHFFFAOYSA-N
XLogP0.28
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(methylamino)propylcarbamoylamino]oxolane-3-carboxylic acid
CID 64893261
3-[3-(ethylamino)propylcarbamoylamino]oxolane-3-carboxylic acid
CID 64893471
3-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid
CID 64892666
3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]oxolane-3-carboxylic acid
CID 64894113
3-(3-imidazol-1-ylpropylcarbamoylamino)oxolane-3-carboxylic acid
CID 64889268
4-(3-propoxypropylcarbamoylamino)oxane-4-carboxylic acid
CID 82943940
3-(2-but-3-enoxyethylcarbamoylamino)oxolane-3-carboxylic acid
CID 114184674
3-(butanoylamino)oxolane-3-carboxylic acid
CID 64889566
3-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 64892261
4-(5,5,5-trifluoropentylcarbamoylamino)oxane-4-carboxylic acid
CID 115521401
3-[(2,2,3,3-tetramethylcyclopropyl)carbamoylamino]oxolane-3-carboxylic acid
CID 79350166
(3R)-3-(methylamino)oxolane-3-carboxylic acid
CID 95380076

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid?
The IUPAC name of 3-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid (CID 64894112) is 3-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid is CSCCCNC(=O)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid?
The InChIKey is LPQHGHOSCRBZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-17-6-2-4-11-9(15)12-10(8(13)14)3-5-16-7-10/h2-7H2,1H3,(H,13,14)(H2,11,12,15).
What are the key properties of 3-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid?
3-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid is sourced from PubChem (CID 64894112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).