3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid

C14H26N2O3 — CID 113441841

IUPAC3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid
SMILESCCC1CCCCCN1C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C14H26N2O3/c1-4-11-8-6-5-7-9-16(11)13(19)15-10-14(2,3)12(17)18/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyLBPOWACFIRFODY-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.46
Rot. Bonds4

About 3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid

3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 113441841) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid
PubChem CID113441841
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid
SMILESCCC1CCCCCN1C(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C14H26N2O3/c1-4-11-8-6-5-7-9-16(11)13(19)15-10-14(2,3)12(17)18/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyLBPOWACFIRFODY-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2-ethylazepane-1-carbonyl)amino]methyl]-2-methylbutanoic acid
CID 104691013
2-[(2-ethylpiperidine-1-carbonyl)amino]-2-methylpropanoic acid
CID 61267134
3-[[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 115428765
2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid
CID 113441850
3-[(2-ethylpiperidine-1-carbonyl)amino]propanoic acid
CID 61194702
4-[(2-ethylazepane-1-carbonyl)amino]butanoic acid
CID 104690969
2-ethylazepane-1-carbohydrazide
CID 104691127
2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801729
2-ethyl-N-(methoxymethyl)piperidine-1-carboxamide
CID 108893599
(2R)-N-cyclohexyl-2-ethylpiperidine-1-carboxamide
CID 896060
N-cyclohexyl-2-ethylpiperidine-1-carboxamide
CID 2930684
N-cyclohexyl-2-ethylazepane-1-carboxamide
CID 113240213

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid (CID 113441841) is 3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid is CCC1CCCCCN1C(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is LBPOWACFIRFODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-4-11-8-6-5-7-9-16(11)13(19)15-10-14(2,3)12(17)18/h11H,4-10H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid?
3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 270.37 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 113441841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).