3-(2-cyclohexylethylcarbamoylamino)-2,2,3-trimethylbutanoic acid

C16H30N2O3 — CID 65265907

IUPAC3-(2-cyclohexylethylcarbamoylamino)-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)NCCC1CCCCC1)C(C)(C)C(=O)O
InChIInChI=1S/C16H30N2O3/c1-15(2,13(19)20)16(3,4)18-14(21)17-11-10-12-8-6-5-7-9-12/h12H,5-11H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyYSZUGVFUSOLYEH-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.15
Rot. Bonds6

About 3-(2-cyclohexylethylcarbamoylamino)-2,2,3-trimethylbutanoic acid

3-(2-cyclohexylethylcarbamoylamino)-2,2,3-trimethylbutanoic acid (PubChem CID 65265907) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-(2-cyclohexylethylcarbamoylamino)-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-(2-cyclohexylethylcarbamoylamino)-2,2,3-trimethylbutanoic acid
PubChem CID65265907
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name3-(2-cyclohexylethylcarbamoylamino)-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)NCCC1CCCCC1)C(C)(C)C(=O)O
InChIInChI=1S/C16H30N2O3/c1-15(2,13(19)20)16(3,4)18-14(21)17-11-10-12-8-6-5-7-9-12/h12H,5-11H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyYSZUGVFUSOLYEH-UHFFFAOYSA-N
XLogP3.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(cyclopropylamino)propylcarbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65266295
3-(2-acetamidoethylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65266386
2,2,3-trimethyl-3-[(1-methylpiperidin-2-yl)methylcarbamoylamino]butanoic acid
CID 65264201
3-(hexylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65265326
2-(2-cyclopentylethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 61205743
2-[2-cyclohexylethylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 55123701
2-(3-cyclopentylpropylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 106005369
3-(cyclohex-3-en-1-ylmethylcarbamoylamino)-2,2,3-trimethylbutanoic acid
CID 65263860
1-(2-cyclobutylethyl)-3-propylurea
CID 115686559
1,3-bis(2-cyclopropylethyl)urea
CID 68635931
1-(2-cyclohexylethyl)-3-(2,2,2-trifluoroethyl)urea
CID 86811886
2,2,3-trimethyl-3-[(2-methylcyclohexyl)carbamoylamino]butanoic acid
CID 65266273

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylethylcarbamoylamino)-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-(2-cyclohexylethylcarbamoylamino)-2,2,3-trimethylbutanoic acid (CID 65265907) is 3-(2-cyclohexylethylcarbamoylamino)-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-(2-cyclohexylethylcarbamoylamino)-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-(2-cyclohexylethylcarbamoylamino)-2,2,3-trimethylbutanoic acid is CC(C)(NC(=O)NCCC1CCCCC1)C(C)(C)C(=O)O.
What is the InChIKey of 3-(2-cyclohexylethylcarbamoylamino)-2,2,3-trimethylbutanoic acid?
The InChIKey is YSZUGVFUSOLYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-15(2,13(19)20)16(3,4)18-14(21)17-11-10-12-8-6-5-7-9-12/h12H,5-11H2,1-4H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-(2-cyclohexylethylcarbamoylamino)-2,2,3-trimethylbutanoic acid?
3-(2-cyclohexylethylcarbamoylamino)-2,2,3-trimethylbutanoic acid has a molecular weight of 298.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylethylcarbamoylamino)-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65265907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).