2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid

C14H26N2O3 — CID 113441850

IUPAC2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid
SMILESCCC1CCCCCN1C(=O)NC(C)(CC)C(=O)O
InChIInChI=1S/C14H26N2O3/c1-4-11-9-7-6-8-10-16(11)13(19)15-14(3,5-2)12(17)18/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyNLKTWXRESDIAGV-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.60
Rot. Bonds4

About 2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid

2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid (PubChem CID 113441850) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid
PubChem CID113441850
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid
SMILESCCC1CCCCCN1C(=O)NC(C)(CC)C(=O)O
InChIInChI=1S/C14H26N2O3/c1-4-11-9-7-6-8-10-16(11)13(19)15-14(3,5-2)12(17)18/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyNLKTWXRESDIAGV-UHFFFAOYSA-N
XLogP2.60
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-[(2-methylazepane-1-carbonyl)amino]butanoic acid
CID 79801930
2-[(2-ethylpiperidine-1-carbonyl)amino]-2-methylpropanoic acid
CID 61267134
2-[(2-methoxycarbonylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 115535126
2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801729
2-[[(2-ethylazepane-1-carbonyl)amino]methyl]-2-methylbutanoic acid
CID 104691013
2-[(2-cyclopentylpyrrolidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 79801990
3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 113441841
2-(azepane-1-carbonylamino)-2-methylbutanoic acid
CID 79793590
2-ethylazepane-1-carbohydrazide
CID 104691127
(2R)-2-[(2-ethylazepane-1-carbonyl)amino]propanoic acid
CID 104690934
2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid
CID 61409614
2-ethyl-2-[[2-(hydroxymethyl)piperidine-1-carbonyl]amino]butanoic acid
CID 79804147

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid?
The IUPAC name of 2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid (CID 113441850) is 2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid is CCC1CCCCCN1C(=O)NC(C)(CC)C(=O)O.
What is the InChIKey of 2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid?
The InChIKey is NLKTWXRESDIAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-4-11-9-7-6-8-10-16(11)13(19)15-14(3,5-2)12(17)18/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid?
2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid has a molecular weight of 270.37 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 113441850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).