4-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid

C14H26N2O3 — CID 113441843

IUPAC4-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCCC1CCCCCN1C(=O)NCC(C)CC(=O)O
InChIInChI=1S/C14H26N2O3/c1-3-12-7-5-4-6-8-16(12)14(19)15-10-11(2)9-13(17)18/h11-12H,3-10H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyUHNUSYHOKOZZAW-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.46
Rot. Bonds5

About 4-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid

4-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 113441843) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 4-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid
PubChem CID113441843
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name4-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid
SMILESCCC1CCCCCN1C(=O)NCC(C)CC(=O)O
InChIInChI=1S/C14H26N2O3/c1-3-12-7-5-4-6-8-16(12)14(19)15-10-11(2)9-13(17)18/h11-12H,3-10H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyUHNUSYHOKOZZAW-UHFFFAOYSA-N
XLogP2.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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

(2R)-2-[(2-ethylazepane-1-carbonyl)amino]propanoic acid
CID 104690934
3-[(2-ethylpiperidine-1-carbonyl)amino]propanoic acid
CID 61194702
(2R)-2-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid
CID 104690867
4-[(2-ethylazepane-1-carbonyl)amino]butanoic acid
CID 104690969
4-[(2-ethylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 80540703
3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 113441841
2-ethylazepane-1-carbohydrazide
CID 104691127
2-ethyl-N-(methoxymethyl)piperidine-1-carboxamide
CID 108893599
N-[2-(dimethylamino)-2-phenylethyl]-2-ethylpiperidine-1-carboxamide
CID 86999382
1-(2-ethylazepan-1-yl)ethanone
CID 115642380
N-cyclohexyl-2-ethylpiperidine-1-carboxamide
CID 2930684
(2R)-N-cyclohexyl-2-ethylpiperidine-1-carboxamide
CID 896060

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid (CID 113441843) is 4-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid is CCC1CCCCCN1C(=O)NCC(C)CC(=O)O.
What is the InChIKey of 4-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is UHNUSYHOKOZZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-3-12-7-5-4-6-8-16(12)14(19)15-10-11(2)9-13(17)18/h11-12H,3-10H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 4-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid?
4-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 270.37 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 113441843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).