3-[(4-ethylcyclohexyl)-methylamino]-2-methyl-3-oxopropanoic acid

C13H23NO3 — CID 114897738

IUPAC3-[(4-ethylcyclohexyl)-methylamino]-2-methyl-3-oxopropanoic acid
SMILESCCC1CCC(N(C)C(=O)C(C)C(=O)O)CC1
InChIInChI=1S/C13H23NO3/c1-4-10-5-7-11(8-6-10)14(3)12(15)9(2)13(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)
InChIKeyOWQIHXLUPNYERU-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.13
Rot. Bonds4

About 3-[(4-ethylcyclohexyl)-methylamino]-2-methyl-3-oxopropanoic acid

3-[(4-ethylcyclohexyl)-methylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 114897738) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-[(4-ethylcyclohexyl)-methylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(4-ethylcyclohexyl)-methylamino]-2-methyl-3-oxopropanoic acid
PubChem CID114897738
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name3-[(4-ethylcyclohexyl)-methylamino]-2-methyl-3-oxopropanoic acid
SMILESCCC1CCC(N(C)C(=O)C(C)C(=O)O)CC1
InChIInChI=1S/C13H23NO3/c1-4-10-5-7-11(8-6-10)14(3)12(15)9(2)13(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)
InChIKeyOWQIHXLUPNYERU-UHFFFAOYSA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[cycloheptyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 114897396
2-amino-N-(4-ethylcyclohexyl)-N,4-dimethylpentanamide
CID 54907811
3-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-2-hydroxypropanoic acid
CID 66166749
2-[[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]methyl]butanoic acid
CID 65223298
1-(4-ethylcyclohexyl)-1-methylurea
CID 61449062
(2S)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 61449453
4-[(4-ethylcyclohexyl)-methylamino]-4-oxobutanoic acid
CID 54907859
3-[(4-ethylcyclohexyl)-methylamino]butanoic acid
CID 61449261
N-(4-ethylcyclohexyl)-4-hydroxy-N-methylpentanamide
CID 79191579
(2R)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 80756492
4-[cyclopropyl(methyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103495905
(2R)-2-[[(4-ethylcyclohexyl)-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826727

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylcyclohexyl)-methylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(4-ethylcyclohexyl)-methylamino]-2-methyl-3-oxopropanoic acid (CID 114897738) is 3-[(4-ethylcyclohexyl)-methylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(4-ethylcyclohexyl)-methylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(4-ethylcyclohexyl)-methylamino]-2-methyl-3-oxopropanoic acid is CCC1CCC(N(C)C(=O)C(C)C(=O)O)CC1.
What is the InChIKey of 3-[(4-ethylcyclohexyl)-methylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is OWQIHXLUPNYERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-10-5-7-11(8-6-10)14(3)12(15)9(2)13(16)17/h9-11H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 3-[(4-ethylcyclohexyl)-methylamino]-2-methyl-3-oxopropanoic acid?
3-[(4-ethylcyclohexyl)-methylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 241.33 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylcyclohexyl)-methylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114897738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).