2-(2-cyclohexylethylcarbamoyl)-3-methylbutanoic acid

C14H25NO3 — CID 115186283

IUPAC2-(2-cyclohexylethylcarbamoyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(=O)NCCC1CCCCC1
InChIInChI=1S/C14H25NO3/c1-10(2)12(14(17)18)13(16)15-9-8-11-6-4-3-5-7-11/h10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBZBPAMFDBTYZCU-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.43
Rot. Bonds6

About 2-(2-cyclohexylethylcarbamoyl)-3-methylbutanoic acid

2-(2-cyclohexylethylcarbamoyl)-3-methylbutanoic acid (PubChem CID 115186283) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(2-cyclohexylethylcarbamoyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-cyclohexylethylcarbamoyl)-3-methylbutanoic acid
PubChem CID115186283
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name2-(2-cyclohexylethylcarbamoyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(=O)NCCC1CCCCC1
InChIInChI=1S/C14H25NO3/c1-10(2)12(14(17)18)13(16)15-9-8-11-6-4-3-5-7-11/h10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBZBPAMFDBTYZCU-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-(2-cyclohexylethyl)-3-methylbutanamide
CID 79012516
3-(2-cyclohexylethylamino)-2-(methylamino)-3-oxopropanoic acid
CID 115189528
(2S)-2-amino-N-(2-cyclobutylethyl)propanamide
CID 103797223
N-(2-cyclohexylethyl)-2-methyl-3-(methylamino)propanamide
CID 79195699
N-(2-cyclopentylethyl)-2-methoxypropanamide
CID 115588216
2-(2-cyclopentylethylamino)-3-methylbutanoic acid
CID 103240062
N-(2-cyclohexylethyl)-3-(ethylamino)-2-methylpropanamide
CID 62853087
4-(2-cyclopropylethylamino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498677
(2S)-2-amino-N-(2-cyclohexylethyl)-3-hydroxypropanamide
CID 70364930
2-(2-cyclopentylethylcarbamoylamino)-3,3-dimethylbutanoic acid
CID 61205743
(2R)-2-(2-cyclohexylethylcarbamoylamino)-4-methylpentanoic acid
CID 78976455
(2S,3S)-2-(2-cyclohexylethylcarbamoylamino)-3-methylpentanoic acid
CID 61206115

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylethylcarbamoyl)-3-methylbutanoic acid?
The IUPAC name of 2-(2-cyclohexylethylcarbamoyl)-3-methylbutanoic acid (CID 115186283) is 2-(2-cyclohexylethylcarbamoyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2-cyclohexylethylcarbamoyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(2-cyclohexylethylcarbamoyl)-3-methylbutanoic acid is CC(C)C(C(=O)O)C(=O)NCCC1CCCCC1.
What is the InChIKey of 2-(2-cyclohexylethylcarbamoyl)-3-methylbutanoic acid?
The InChIKey is BZBPAMFDBTYZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-10(2)12(14(17)18)13(16)15-9-8-11-6-4-3-5-7-11/h10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(2-cyclohexylethylcarbamoyl)-3-methylbutanoic acid?
2-(2-cyclohexylethylcarbamoyl)-3-methylbutanoic acid has a molecular weight of 255.36 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylethylcarbamoyl)-3-methylbutanoic acid is sourced from PubChem (CID 115186283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).