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

C12H21NO3 — CID 114898215

IUPAC3-[(4-ethylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCCC1CCC(NC(=O)C(C)C(=O)O)CC1
InChIInChI=1S/C12H21NO3/c1-3-9-4-6-10(7-5-9)13-11(14)8(2)12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyWTTABCDNZBUUSX-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.79
Rot. Bonds4

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

3-[(4-ethylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid (PubChem CID 114898215) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-[(4-ethylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(4-ethylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid
PubChem CID114898215
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name3-[(4-ethylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCCC1CCC(NC(=O)C(C)C(=O)O)CC1
InChIInChI=1S/C12H21NO3/c1-3-9-4-6-10(7-5-9)13-11(14)8(2)12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyWTTABCDNZBUUSX-UHFFFAOYSA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.79
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(4-ethylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid (CID 114898215) is 3-[(4-ethylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(4-ethylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(4-ethylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid is CCC1CCC(NC(=O)C(C)C(=O)O)CC1.
What is the InChIKey of 3-[(4-ethylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is WTTABCDNZBUUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-9-4-6-10(7-5-9)13-11(14)8(2)12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-[(4-ethylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid?
3-[(4-ethylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylcyclohexyl)amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114898215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).