5-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid

C17H34N2O2 — CID 104691702

IUPAC5-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCCC1CCCCCN1CCCC(C)(NC(C)C)C(=O)O
InChIInChI=1S/C17H34N2O2/c1-5-15-10-7-6-8-12-19(15)13-9-11-17(4,16(20)21)18-14(2)3/h14-15,18H,5-13H2,1-4H3,(H,20,21)
InChIKeyKWBJYRUBNHCIOZ-UHFFFAOYSA-N
MW298.47 g/mol
LogP3.26
Rot. Bonds8

About 5-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid

5-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid (PubChem CID 104691702) has the molecular formula C17H34N2O2 and a molecular weight of 298.47 g/mol. Its IUPAC name is 5-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid.

Molecular Properties

Compound Name5-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
PubChem CID104691702
Molecular FormulaC17H34N2O2
Molecular Weight298.47 g/mol
Exact Mass298.26
IUPAC Name5-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
SMILESCCC1CCCCCN1CCCC(C)(NC(C)C)C(=O)O
InChIInChI=1S/C17H34N2O2/c1-5-15-10-7-6-8-12-19(15)13-9-11-17(4,16(20)21)18-14(2)3/h14-15,18H,5-13H2,1-4H3,(H,20,21)
InChIKeyKWBJYRUBNHCIOZ-UHFFFAOYSA-N
XLogP3.26
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)propanoic acid
CID 104691653
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-ethyl-5-(2-ethylpiperidin-1-yl)-2-(propan-2-ylamino)pentan-1-ol
CID 106809193
2-(cyclopropylamino)-2-methyl-5-(2-propylpiperidin-1-yl)pentanoic acid
CID 83045392
5-(3-ethylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 113418654
5-(2,4-dimethylpiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 62331085
acetic acid;1-butyl-2-ethylpiperidine
CID 175583343
N-[3-[(2S)-2-ethylpiperidin-1-yl]propyl]-2-methylpropanamide
CID 99866850
4-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 83221191
1-amino-6-(2-ethylazepan-1-yl)-2-methylhexan-2-ol
CID 104692759
2-amino-6-(2-ethylazepan-1-yl)-2-methylhexan-1-ol
CID 104692730

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The IUPAC name of 5-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid (CID 104691702) is 5-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid.
What is the SMILES notation for 5-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The canonical SMILES for 5-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid is CCC1CCCCCN1CCCC(C)(NC(C)C)C(=O)O.
What is the InChIKey of 5-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
The InChIKey is KWBJYRUBNHCIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O2/c1-5-15-10-7-6-8-12-19(15)13-9-11-17(4,16(20)21)18-14(2)3/h14-15,18H,5-13H2,1-4H3,(H,20,21).
What are the key properties of 5-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid?
5-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid has a molecular weight of 298.47 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)pentanoic acid is sourced from PubChem (CID 104691702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).