2-ethyl-2-[[(3-ethylcyclohexyl)carbamoylamino]methyl]butanoic acid

C16H30N2O3 — CID 115431235

IUPAC2-ethyl-2-[[(3-ethylcyclohexyl)carbamoylamino]methyl]butanoic acid
SMILESCCC1CCCC(NC(=O)NCC(CC)(CC)C(=O)O)C1
InChIInChI=1S/C16H30N2O3/c1-4-12-8-7-9-13(10-12)18-15(21)17-11-16(5-2,6-3)14(19)20/h12-13H,4-11H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyJUULJHNUYBECQB-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.15
Rot. Bonds7

About 2-ethyl-2-[[(3-ethylcyclohexyl)carbamoylamino]methyl]butanoic acid

2-ethyl-2-[[(3-ethylcyclohexyl)carbamoylamino]methyl]butanoic acid (PubChem CID 115431235) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 2-ethyl-2-[[(3-ethylcyclohexyl)carbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(3-ethylcyclohexyl)carbamoylamino]methyl]butanoic acid
PubChem CID115431235
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name2-ethyl-2-[[(3-ethylcyclohexyl)carbamoylamino]methyl]butanoic acid
SMILESCCC1CCCC(NC(=O)NCC(CC)(CC)C(=O)O)C1
InChIInChI=1S/C16H30N2O3/c1-4-12-8-7-9-13(10-12)18-15(21)17-11-16(5-2,6-3)14(19)20/h12-13H,4-11H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyJUULJHNUYBECQB-UHFFFAOYSA-N
XLogP3.15
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
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

2-[(3-ethylcyclohexyl)carbamoylamino]-2-methylbutanoic acid
CID 79801081
3-(2,2-dimethylbutylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 103463198
4-[(3-ethylcyclohexyl)carbamoylamino]-2-methylbutanoic acid
CID 80541030
1-cyclobutyl-3-(2,2-dimethylbutyl)urea
CID 103461025
3-[(3-ethylcyclohexyl)carbamoylamino]-3-methylbutanoic acid
CID 64743923
3-[[(3-ethylcyclohexyl)carbamoylamino]methyl]pentanoic acid
CID 81069457
1-cyclobutyl-3-(2-ethyl-2-hydroxybutyl)urea
CID 115642262
2-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 113308770
2-[[(2-cycloheptylacetyl)amino]methyl]-2-ethylbutanoic acid
CID 115910343
1-(3-ethylcyclohexyl)-3-(oxolan-3-yl)urea
CID 115759113
2-ethyl-2-[[(3-methylcyclohexyl)amino]methyl]butanoic acid
CID 122128820
1-[(1S,3R)-3-ethylcyclohexyl]-3-[[(3S)-3-hydroxythiolan-3-yl]methyl]urea
CID 100873888

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(3-ethylcyclohexyl)carbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(3-ethylcyclohexyl)carbamoylamino]methyl]butanoic acid (CID 115431235) is 2-ethyl-2-[[(3-ethylcyclohexyl)carbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(3-ethylcyclohexyl)carbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(3-ethylcyclohexyl)carbamoylamino]methyl]butanoic acid is CCC1CCCC(NC(=O)NCC(CC)(CC)C(=O)O)C1.
What is the InChIKey of 2-ethyl-2-[[(3-ethylcyclohexyl)carbamoylamino]methyl]butanoic acid?
The InChIKey is JUULJHNUYBECQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-4-12-8-7-9-13(10-12)18-15(21)17-11-16(5-2,6-3)14(19)20/h12-13H,4-11H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-ethyl-2-[[(3-ethylcyclohexyl)carbamoylamino]methyl]butanoic acid?
2-ethyl-2-[[(3-ethylcyclohexyl)carbamoylamino]methyl]butanoic acid has a molecular weight of 298.43 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(3-ethylcyclohexyl)carbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 115431235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).