3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid

C13H22N2O4 — CID 122018918

IUPAC3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCOCC(C2CCC2)C1
InChIInChI=1S/C13H22N2O4/c16-12(17)4-5-14-13(18)15-6-7-19-9-11(8-15)10-2-1-3-10/h10-11H,1-9H2,(H,14,18)(H,16,17)
InChIKeyIZOVTIBDATVISZ-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.92
Rot. Bonds4

About 3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid

3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid (PubChem CID 122018918) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid
PubChem CID122018918
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCOCC(C2CCC2)C1
InChIInChI=1S/C13H22N2O4/c16-12(17)4-5-14-13(18)15-6-7-19-9-11(8-15)10-2-1-3-10/h10-11H,1-9H2,(H,14,18)(H,16,17)
InChIKeyIZOVTIBDATVISZ-UHFFFAOYSA-N
XLogP0.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-methylmorpholine-4-carbonyl)amino]propanoic acid
CID 61209883
3-[[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 114799133
2-[[3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122026568
3-[(3-methylsulfanylazepane-1-carbonyl)amino]propanoic acid
CID 122018468
3-[[4-[cyclohexyl(methyl)sulfamoyl]piperazine-1-carbonyl]amino]propanoic acid
CID 122019342
3-[(4-tert-butyl-3-hydroxypiperidine-1-carbonyl)amino]propanoic acid
CID 122017885
6-cyclobutyl-N-(6-cyclopropylpyridazin-3-yl)-1,4-oxazepane-4-carboxamide
CID 128508404
4-(3-azabicyclo[3.3.1]nonane-3-carbonylamino)butanoic acid
CID 114196661
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838571
N-(1-tert-butyl-1,2,4-triazol-3-yl)-6-cyclobutyl-1,4-oxazepane-4-carboxamide
CID 128621030
(3R)-3-(1,3-dioxolan-2-yl)-N-propylpiperidine-1-carboxamide
CID 95270427
(3R)-1-[2-(oxolan-3-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 114131749

Frequently Asked Questions

What is the IUPAC name of 3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid (CID 122018918) is 3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid is O=C(O)CCNC(=O)N1CCOCC(C2CCC2)C1.
What is the InChIKey of 3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid?
The InChIKey is IZOVTIBDATVISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c16-12(17)4-5-14-13(18)15-6-7-19-9-11(8-15)10-2-1-3-10/h10-11H,1-9H2,(H,14,18)(H,16,17).
What are the key properties of 3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid?
3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 122018918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).