4-(2-methylbutan-2-ylcarbamoylamino)oxane-4-carboxylic acid

C12H22N2O4 — CID 113280398

IUPAC4-(2-methylbutan-2-ylcarbamoylamino)oxane-4-carboxylic acid
SMILESCCC(C)(C)NC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H22N2O4/c1-4-11(2,3)13-10(17)14-12(9(15)16)5-7-18-8-6-12/h4-8H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyBYALXRLIRSAGCS-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.11
Rot. Bonds4

About 4-(2-methylbutan-2-ylcarbamoylamino)oxane-4-carboxylic acid

4-(2-methylbutan-2-ylcarbamoylamino)oxane-4-carboxylic acid (PubChem CID 113280398) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-(2-methylbutan-2-ylcarbamoylamino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylbutan-2-ylcarbamoylamino)oxane-4-carboxylic acid
PubChem CID113280398
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name4-(2-methylbutan-2-ylcarbamoylamino)oxane-4-carboxylic acid
SMILESCCC(C)(C)NC(=O)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C12H22N2O4/c1-4-11(2,3)13-10(17)14-12(9(15)16)5-7-18-8-6-12/h4-8H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyBYALXRLIRSAGCS-UHFFFAOYSA-N
XLogP1.11
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-(2-methylbutan-2-ylcarbamoylamino)oxane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(Boc-amino)tetrahydropyran-4-carboxylic acid
CID 1268219
4-Acetamidooxane-4-carboxylic acid
CID 63703177
4-(4,4,4-Trifluorobutan-2-ylcarbamoylamino)oxane-4-carboxylic acid
CID 105945035
4-[[1-(Trifluoromethyl)cyclopropyl]carbamoylamino]oxane-4-carboxylic acid
CID 106216304
4-[[2,2-Difluoroethyl(methyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 113502864
4-[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115292909
4-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115293056
4-[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115293059
4-[[Propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115293060
4-[[Methyl(3,3,3-trifluoropropyl)carbamoyl]amino]oxane-4-carboxylic acid
CID 115293256
3,3,3-Trifluoro-2-methyl-2-[(4-methyloxan-4-yl)carbamoylamino]propanoic acid
CID 116232749
4-(Boc-amino)tetrahydropyran-4-carboxylic acid hydrochloride
CID 16218350

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-ylcarbamoylamino)oxane-4-carboxylic acid?
The IUPAC name of 4-(2-methylbutan-2-ylcarbamoylamino)oxane-4-carboxylic acid (CID 113280398) is 4-(2-methylbutan-2-ylcarbamoylamino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(2-methylbutan-2-ylcarbamoylamino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(2-methylbutan-2-ylcarbamoylamino)oxane-4-carboxylic acid is CCC(C)(C)NC(=O)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(2-methylbutan-2-ylcarbamoylamino)oxane-4-carboxylic acid?
The InChIKey is BYALXRLIRSAGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-4-11(2,3)13-10(17)14-12(9(15)16)5-7-18-8-6-12/h4-8H2,1-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-(2-methylbutan-2-ylcarbamoylamino)oxane-4-carboxylic acid?
4-(2-methylbutan-2-ylcarbamoylamino)oxane-4-carboxylic acid has a molecular weight of 258.32 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-ylcarbamoylamino)oxane-4-carboxylic acid is sourced from PubChem (CID 113280398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).