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

C13H24N2O3 — CID 104690969

IUPAC4-[(2-ethylazepane-1-carbonyl)amino]butanoic acid
SMILESCCC1CCCCCN1C(=O)NCCCC(=O)O
InChIInChI=1S/C13H24N2O3/c1-2-11-7-4-3-5-10-15(11)13(18)14-9-6-8-12(16)17/h11H,2-10H2,1H3,(H,14,18)(H,16,17)
InChIKeyOGPRKYQGSBVTJY-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.22
Rot. Bonds5

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

4-[(2-ethylazepane-1-carbonyl)amino]butanoic acid (PubChem CID 104690969) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-[(2-ethylazepane-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2-ethylazepane-1-carbonyl)amino]butanoic acid
PubChem CID104690969
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name4-[(2-ethylazepane-1-carbonyl)amino]butanoic acid
SMILESCCC1CCCCCN1C(=O)NCCCC(=O)O
InChIInChI=1S/C13H24N2O3/c1-2-11-7-4-3-5-10-15(11)13(18)14-9-6-8-12(16)17/h11H,2-10H2,1H3,(H,14,18)(H,16,17)
InChIKeyOGPRKYQGSBVTJY-UHFFFAOYSA-N
XLogP2.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-ethylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 61208817
3-[(2-ethylpiperidine-1-carbonyl)amino]propanoic acid
CID 61194702
7-[(2-ethylpyrrolidine-1-carbonyl)amino]heptanoic acid
CID 61207841
6-[(2-ethylazepane-1-carbonyl)amino]-6-oxohexanoic acid
CID 104690464
2-[1-(butylcarbamoyl)piperidin-2-yl]acetic acid
CID 61010692
4-[[2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122022100
6-(2-ethylpiperidin-1-yl)-6-oxohexanoic acid
CID 43447225
4-[(2-ethylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 80540703
4-(2-ethylazepan-1-yl)-4-oxobutanoic acid
CID 115910484
4-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid
CID 113441843
2-[[(2-ethylazepane-1-carbonyl)amino]methyl]-2-methylbutanoic acid
CID 104691013
3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 113441841

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylazepane-1-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(2-ethylazepane-1-carbonyl)amino]butanoic acid (CID 104690969) is 4-[(2-ethylazepane-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(2-ethylazepane-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(2-ethylazepane-1-carbonyl)amino]butanoic acid is CCC1CCCCCN1C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(2-ethylazepane-1-carbonyl)amino]butanoic acid?
The InChIKey is OGPRKYQGSBVTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-2-11-7-4-3-5-10-15(11)13(18)14-9-6-8-12(16)17/h11H,2-10H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 4-[(2-ethylazepane-1-carbonyl)amino]butanoic acid?
4-[(2-ethylazepane-1-carbonyl)amino]butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 2.22, 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]butanoic acid is sourced from PubChem (CID 104690969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).