4-(2-methylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid

C9H16N2O4S — CID 66241373

IUPAC4-(2-methylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid
SMILESCSCCNC(=O)NC1COCC1C(=O)O
InChIInChI=1S/C9H16N2O4S/c1-16-3-2-10-9(14)11-7-5-15-4-6(7)8(12)13/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14)
InChIKeyRGBGVSRZLVMOGY-UHFFFAOYSA-N
MW248.30 g/mol
LogP-0.25
Rot. Bonds5

About 4-(2-methylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid

4-(2-methylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid (PubChem CID 66241373) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is 4-(2-methylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid
PubChem CID66241373
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name4-(2-methylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid
SMILESCSCCNC(=O)NC1COCC1C(=O)O
InChIInChI=1S/C9H16N2O4S/c1-16-3-2-10-9(14)11-7-5-15-4-6(7)8(12)13/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14)
InChIKeyRGBGVSRZLVMOGY-UHFFFAOYSA-N
XLogP-0.25
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-0.25
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

4-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid
CID 66240170
4-[(2-methoxy-2-oxoethyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66238536
4-[(2-amino-2-oxoethyl)carbamoylamino]oxolane-3-carboxylic acid
CID 66241326
4-(3-pyrrolidin-1-ylpropylcarbamoylamino)oxolane-3-carboxylic acid
CID 66239977
4-[2-(dimethylamino)propylcarbamoylamino]oxolane-3-carboxylic acid
CID 66239576
4-[2-(2-methylphenyl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 79757146
4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 66240776
4-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]oxolane-3-carboxylic acid
CID 66239754
4-[(1-propan-2-ylcyclopropyl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 114114326
4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 66238975
4-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 106404004
4-[(2-acetamidoacetyl)amino]oxolane-3-carboxylic acid
CID 66221855

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid?
The IUPAC name of 4-(2-methylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid (CID 66241373) is 4-(2-methylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid.
What is the SMILES notation for 4-(2-methylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid?
The canonical SMILES for 4-(2-methylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid is CSCCNC(=O)NC1COCC1C(=O)O.
What is the InChIKey of 4-(2-methylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid?
The InChIKey is RGBGVSRZLVMOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-16-3-2-10-9(14)11-7-5-15-4-6(7)8(12)13/h6-7H,2-5H2,1H3,(H,12,13)(H2,10,11,14).
What are the key properties of 4-(2-methylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid?
4-(2-methylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid has a molecular weight of 248.30 g/mol, XLogP of -0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid is sourced from PubChem (CID 66241373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).