3-[[2-(4-methylcyclohexyl)ethylcarbamoylamino]methyl]pentanoic acid

C16H30N2O3 — CID 81067819

IUPAC3-[[2-(4-methylcyclohexyl)ethylcarbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)NCCC1CCC(C)CC1)CC(=O)O
InChIInChI=1S/C16H30N2O3/c1-3-13(10-15(19)20)11-18-16(21)17-9-8-14-6-4-12(2)5-7-14/h12-14H,3-11H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyRUKZULPTDGRVEL-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.00
Rot. Bonds8

About 3-[[2-(4-methylcyclohexyl)ethylcarbamoylamino]methyl]pentanoic acid

3-[[2-(4-methylcyclohexyl)ethylcarbamoylamino]methyl]pentanoic acid (PubChem CID 81067819) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is 3-[[2-(4-methylcyclohexyl)ethylcarbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[2-(4-methylcyclohexyl)ethylcarbamoylamino]methyl]pentanoic acid
PubChem CID81067819
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Name3-[[2-(4-methylcyclohexyl)ethylcarbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)NCCC1CCC(C)CC1)CC(=O)O
InChIInChI=1S/C16H30N2O3/c1-3-13(10-15(19)20)11-18-16(21)17-9-8-14-6-4-12(2)5-7-14/h12-14H,3-11H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyRUKZULPTDGRVEL-UHFFFAOYSA-N
XLogP3.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylcyclohexyl)ethylcarbamoylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[2-(4-methylcyclohexyl)ethylcarbamoylamino]methyl]pentanoic acid (CID 81067819) is 3-[[2-(4-methylcyclohexyl)ethylcarbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[2-(4-methylcyclohexyl)ethylcarbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[2-(4-methylcyclohexyl)ethylcarbamoylamino]methyl]pentanoic acid is CCC(CNC(=O)NCCC1CCC(C)CC1)CC(=O)O.
What is the InChIKey of 3-[[2-(4-methylcyclohexyl)ethylcarbamoylamino]methyl]pentanoic acid?
The InChIKey is RUKZULPTDGRVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-3-13(10-15(19)20)11-18-16(21)17-9-8-14-6-4-12(2)5-7-14/h12-14H,3-11H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[[2-(4-methylcyclohexyl)ethylcarbamoylamino]methyl]pentanoic acid?
3-[[2-(4-methylcyclohexyl)ethylcarbamoylamino]methyl]pentanoic acid has a molecular weight of 298.43 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylcyclohexyl)ethylcarbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 81067819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).