3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]oxolane-3-carboxylic acid

C11H20N2O4S — CID 64894113

IUPAC3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]oxolane-3-carboxylic acid
SMILESCSCC(C)CNC(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C11H20N2O4S/c1-8(6-18-2)5-12-10(16)13-11(9(14)15)3-4-17-7-11/h8H,3-7H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyVZFYYBHPDOABPQ-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.53
Rot. Bonds6

About 3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]oxolane-3-carboxylic acid

3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]oxolane-3-carboxylic acid (PubChem CID 64894113) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]oxolane-3-carboxylic acid
PubChem CID64894113
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]oxolane-3-carboxylic acid
SMILESCSCC(C)CNC(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C11H20N2O4S/c1-8(6-18-2)5-12-10(16)13-11(9(14)15)3-4-17-7-11/h8H,3-7H2,1-2H3,(H,14,15)(H2,12,13,16)
InChIKeyVZFYYBHPDOABPQ-UHFFFAOYSA-N
XLogP0.53
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methyl-3-methylsulfanylpropyl)-3-(3-methyloxolan-3-yl)urea
CID 84590729
1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63959006
3-(3-methylsulfanylpropylcarbamoylamino)oxolane-3-carboxylic acid
CID 64894112
3-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63958793
3-amino-N-(2-methyl-3-methylsulfanylpropyl)oxolane-3-carboxamide
CID 64892611
3-[3-(methylamino)propylcarbamoylamino]oxolane-3-carboxylic acid
CID 64893261
4-[2-(dimethylamino)propylcarbamoylamino]oxane-4-carboxylic acid
CID 115293093
3-(2-methylbutanoylamino)oxolane-3-carboxylic acid
CID 64888643
3-[3-(ethylamino)propylcarbamoylamino]oxolane-3-carboxylic acid
CID 64893471
2-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclobutyl]acetic acid
CID 79852021
4-(2-pyrrolidin-1-ylpropylcarbamoylamino)oxane-4-carboxylic acid
CID 115293317
3-[4-(dimethylamino)butylcarbamoylamino]oxolane-3-carboxylic acid
CID 64892666

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]oxolane-3-carboxylic acid (CID 64894113) is 3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]oxolane-3-carboxylic acid is CSCC(C)CNC(=O)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is VZFYYBHPDOABPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-8(6-18-2)5-12-10(16)13-11(9(14)15)3-4-17-7-11/h8H,3-7H2,1-2H3,(H,14,15)(H2,12,13,16).
What are the key properties of 3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]oxolane-3-carboxylic acid?
3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 276.36 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64894113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).