3-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)propanoic acid

C15H30N2O2 — CID 104691653

IUPAC3-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)propanoic acid
SMILESCCC1CCCCCN1CC(C)(NC(C)C)C(=O)O
InChIInChI=1S/C15H30N2O2/c1-5-13-9-7-6-8-10-17(13)11-15(4,14(18)19)16-12(2)3/h12-13,16H,5-11H2,1-4H3,(H,18,19)
InChIKeyPVZCBVKOWJHMAY-UHFFFAOYSA-N
MW270.42 g/mol
LogP2.48
Rot. Bonds6

About 3-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)propanoic acid

3-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)propanoic acid (PubChem CID 104691653) has the molecular formula C15H30N2O2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 3-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)propanoic acid
PubChem CID104691653
Molecular FormulaC15H30N2O2
Molecular Weight270.42 g/mol
Exact Mass270.23
IUPAC Name3-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)propanoic acid
SMILESCCC1CCCCCN1CC(C)(NC(C)C)C(=O)O
InChIInChI=1S/C15H30N2O2/c1-5-13-9-7-6-8-10-17(13)11-15(4,14(18)19)16-12(2)3/h12-13,16H,5-11H2,1-4H3,(H,18,19)
InChIKeyPVZCBVKOWJHMAY-UHFFFAOYSA-N
XLogP2.48
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 104691702
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propan-2-ylamino)propanoic acid
CID 102728025
2-methyl-2-(propan-2-ylamino)-4-(2-propylpiperidin-1-yl)butanoic acid
CID 83061908
2-(ethylamino)-4-(2-ethylazepan-1-yl)-2-methylbutanoic acid
CID 104691575
2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid
CID 113441850
ethyl 3-(2-ethylazepan-1-yl)-2-methyl-2-(propylamino)propanoate
CID 104691578
2-(cyclopropylamino)-4-(2-ethylazepan-1-yl)-2-methylpentanoic acid
CID 104691548
2-(cyclopropylamino)-3-(2-ethylpiperidin-1-yl)-2-methylpropan-1-ol
CID 64796361
3-(2-ethylpiperidin-1-yl)-2,2-dimethylpropan-1-ol
CID 62271835
4-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 83221191
1-(2-ethylazepan-1-yl)-2-methylpentan-2-amine
CID 104690407
2-[(2-ethylazepan-1-yl)methyl]-2-methylpentan-1-ol
CID 113441966

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of 3-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)propanoic acid (CID 104691653) is 3-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for 3-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for 3-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)propanoic acid is CCC1CCCCCN1CC(C)(NC(C)C)C(=O)O.
What is the InChIKey of 3-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)propanoic acid?
The InChIKey is PVZCBVKOWJHMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O2/c1-5-13-9-7-6-8-10-17(13)11-15(4,14(18)19)16-12(2)3/h12-13,16H,5-11H2,1-4H3,(H,18,19).
What are the key properties of 3-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)propanoic acid?
3-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)propanoic acid has a molecular weight of 270.42 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 104691653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).