2-(azepane-1-carbonylamino)-5-methoxypentanoic acid

C13H24N2O4 — CID 81076676

IUPAC2-(azepane-1-carbonylamino)-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-19-10-6-7-11(12(16)17)14-13(18)15-8-4-2-3-5-9-15/h11H,2-10H2,1H3,(H,14,18)(H,16,17)
InChIKeyXESSRJTVBXYJPX-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.45
Rot. Bonds6

About 2-(azepane-1-carbonylamino)-5-methoxypentanoic acid

2-(azepane-1-carbonylamino)-5-methoxypentanoic acid (PubChem CID 81076676) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-(azepane-1-carbonylamino)-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-(azepane-1-carbonylamino)-5-methoxypentanoic acid
PubChem CID81076676
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name2-(azepane-1-carbonylamino)-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-19-10-6-7-11(12(16)17)14-13(18)15-8-4-2-3-5-9-15/h11H,2-10H2,1H3,(H,14,18)(H,16,17)
InChIKeyXESSRJTVBXYJPX-UHFFFAOYSA-N
XLogP1.45
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,4-dimethylazepane-1-carbonyl)amino]-5-methoxypentanoic acid
CID 81086424
2-(azepane-1-carbonylamino)-3-methoxypropanoic acid
CID 81077084
2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-5-methoxypentanoic acid
CID 81082451
2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-5-methoxypentanoic acid
CID 81084930
(2S)-2-(azocane-1-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 107825972
2-(cycloheptanecarbonylamino)-5-methoxypentanoic acid
CID 81077074
4-methoxy-2-(thiomorpholine-4-carbonylamino)butanoic acid
CID 62480080
4-methoxy-2-(piperazine-1-carbonylamino)butanoic acid
CID 62480436
4-methoxy-2-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid
CID 62777483
2-(cyclohexylamino)-5-methoxypentanoic acid
CID 82932734
5-methoxy-2-(propanoylamino)pentanoic acid
CID 81076989
3-methoxy-2-(1,4-thiazepane-4-carbonylamino)propanoic acid
CID 81084619

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonylamino)-5-methoxypentanoic acid?
The IUPAC name of 2-(azepane-1-carbonylamino)-5-methoxypentanoic acid (CID 81076676) is 2-(azepane-1-carbonylamino)-5-methoxypentanoic acid.
What is the SMILES notation for 2-(azepane-1-carbonylamino)-5-methoxypentanoic acid?
The canonical SMILES for 2-(azepane-1-carbonylamino)-5-methoxypentanoic acid is COCCCC(NC(=O)N1CCCCCC1)C(=O)O.
What is the InChIKey of 2-(azepane-1-carbonylamino)-5-methoxypentanoic acid?
The InChIKey is XESSRJTVBXYJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-19-10-6-7-11(12(16)17)14-13(18)15-8-4-2-3-5-9-15/h11H,2-10H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 2-(azepane-1-carbonylamino)-5-methoxypentanoic acid?
2-(azepane-1-carbonylamino)-5-methoxypentanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonylamino)-5-methoxypentanoic acid is sourced from PubChem (CID 81076676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).