3-[(4-ethylcyclohexyl)carbamoylamino]butanoic acid

C13H24N2O3 — CID 54955248

IUPAC3-[(4-ethylcyclohexyl)carbamoylamino]butanoic acid
SMILESCCC1CCC(NC(=O)NC(C)CC(=O)O)CC1
InChIInChI=1S/C13H24N2O3/c1-3-10-4-6-11(7-5-10)15-13(18)14-9(2)8-12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyDQIYTXCORHCDDK-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.12
Rot. Bonds5

About 3-[(4-ethylcyclohexyl)carbamoylamino]butanoic acid

3-[(4-ethylcyclohexyl)carbamoylamino]butanoic acid (PubChem CID 54955248) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[(4-ethylcyclohexyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-[(4-ethylcyclohexyl)carbamoylamino]butanoic acid
PubChem CID54955248
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[(4-ethylcyclohexyl)carbamoylamino]butanoic acid
SMILESCCC1CCC(NC(=O)NC(C)CC(=O)O)CC1
InChIInChI=1S/C13H24N2O3/c1-3-10-4-6-11(7-5-10)15-13(18)14-9(2)8-12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyDQIYTXCORHCDDK-UHFFFAOYSA-N
XLogP2.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-ethylcyclohexyl)carbamoylamino]-3-methylbutanoic acid
CID 81069634
2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61468066
1-butan-2-yl-3-cyclopropylurea
CID 45366532
2-[(4-ethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid
CID 61468155
(2S)-2-[(4-ethylcyclohexyl)carbamoylamino]-3-hydroxypropanoic acid
CID 54955301
(2S)-2-[(4-ethylcyclohexyl)carbamoylamino]pentanoic acid
CID 107566467
1-cyclopropyl-3-[(2R)-1-hydroxypropan-2-yl]urea
CID 62950697
3-[(4-ethylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid
CID 114898215
1-cyclopropyl-3-(4-hydroxybutan-2-yl)urea
CID 78998355
1-amino-3-(4-ethylcyclohexyl)urea
CID 61468290
3-(ethylamino)-N-(4-ethylcyclohexyl)butanamide
CID 62838015
2-[[(4-ethylcyclohexyl)carbamoylamino]methyl]-3-methylbutanoic acid
CID 65223787

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylcyclohexyl)carbamoylamino]butanoic acid?
The IUPAC name of 3-[(4-ethylcyclohexyl)carbamoylamino]butanoic acid (CID 54955248) is 3-[(4-ethylcyclohexyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3-[(4-ethylcyclohexyl)carbamoylamino]butanoic acid?
The canonical SMILES for 3-[(4-ethylcyclohexyl)carbamoylamino]butanoic acid is CCC1CCC(NC(=O)NC(C)CC(=O)O)CC1.
What is the InChIKey of 3-[(4-ethylcyclohexyl)carbamoylamino]butanoic acid?
The InChIKey is DQIYTXCORHCDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-3-10-4-6-11(7-5-10)15-13(18)14-9(2)8-12(16)17/h9-11H,3-8H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(4-ethylcyclohexyl)carbamoylamino]butanoic acid?
3-[(4-ethylcyclohexyl)carbamoylamino]butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylcyclohexyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 54955248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).