4-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid

C10H18N2O4S — CID 66241569

IUPAC4-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid
SMILESCSCCCNC(=O)NC1COCC1C(=O)O
InChIInChI=1S/C10H18N2O4S/c1-17-4-2-3-11-10(15)12-8-6-16-5-7(8)9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeySUXXRJSODCHVFG-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.14
Rot. Bonds6

About 4-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid

4-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid (PubChem CID 66241569) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid
PubChem CID66241569
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name4-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid
SMILESCSCCCNC(=O)NC1COCC1C(=O)O
InChIInChI=1S/C10H18N2O4S/c1-17-4-2-3-11-10(15)12-8-6-16-5-7(8)9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)
InChIKeySUXXRJSODCHVFG-UHFFFAOYSA-N
XLogP0.14
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 ≤ 50.14
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid?
The IUPAC name of 4-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid (CID 66241569) is 4-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid.
What is the SMILES notation for 4-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid?
The canonical SMILES for 4-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid is CSCCCNC(=O)NC1COCC1C(=O)O.
What is the InChIKey of 4-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid?
The InChIKey is SUXXRJSODCHVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-17-4-2-3-11-10(15)12-8-6-16-5-7(8)9(13)14/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15).
What are the key properties of 4-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid?
4-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid has a molecular weight of 262.33 g/mol, XLogP of 0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid is sourced from PubChem (CID 66241569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).