4-[(2-ethyl-1,4-oxazepane-4-carbonyl)-methylamino]butanoic acid

C13H24N2O4 — CID 114218598

IUPAC4-[(2-ethyl-1,4-oxazepane-4-carbonyl)-methylamino]butanoic acid
SMILESCCC1CN(C(=O)N(C)CCCC(=O)O)CCCO1
InChIInChI=1S/C13H24N2O4/c1-3-11-10-15(8-5-9-19-11)13(18)14(2)7-4-6-12(16)17/h11H,3-10H2,1-2H3,(H,16,17)
InChIKeyGMOCUOVBUGDMDX-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.40
Rot. Bonds5

About 4-[(2-ethyl-1,4-oxazepane-4-carbonyl)-methylamino]butanoic acid

4-[(2-ethyl-1,4-oxazepane-4-carbonyl)-methylamino]butanoic acid (PubChem CID 114218598) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-[(2-ethyl-1,4-oxazepane-4-carbonyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-ethyl-1,4-oxazepane-4-carbonyl)-methylamino]butanoic acid
PubChem CID114218598
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name4-[(2-ethyl-1,4-oxazepane-4-carbonyl)-methylamino]butanoic acid
SMILESCCC1CN(C(=O)N(C)CCCC(=O)O)CCCO1
InChIInChI=1S/C13H24N2O4/c1-3-11-10-15(8-5-9-19-11)13(18)14(2)7-4-6-12(16)17/h11H,3-10H2,1-2H3,(H,16,17)
InChIKeyGMOCUOVBUGDMDX-UHFFFAOYSA-N
XLogP1.40
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[cyclopropyl-(2-ethylmorpholine-4-carbonyl)amino]propanoic acid
CID 61202092
2-[(2-ethylmorpholine-4-carbonyl)-propylamino]acetic acid
CID 61203406
2-ethylmorpholine-4-carboxylic acid
CID 121455686
(2R)-2-amino-1-(2-ethyl-1,4-oxazepan-4-yl)propan-1-one
CID 130485488
2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
CID 130485475
2-(2-ethyl-1,4-oxazepan-4-yl)acetic acid
CID 130485509
2-[[2-(hydroxymethyl)morpholine-4-carbonyl]-methylamino]acetic acid
CID 81204430
1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propan-2-ylamino)propan-1-one
CID 114218404
6-amino-1-(2-ethyl-1,4-oxazepan-4-yl)hexan-1-one
CID 114218375
4-[methyl-[(2R)-oxolane-2-carbonyl]amino]butanoic acid
CID 104855520
2-[(2-ethyl-1,4-oxazepane-4-carbonyl)amino]-3-methylbutanoic acid
CID 114218615
4-[[3-(ethylcarbamoyl)morpholine-4-carbonyl]-methylamino]butanoic acid
CID 83104157

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-1,4-oxazepane-4-carbonyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(2-ethyl-1,4-oxazepane-4-carbonyl)-methylamino]butanoic acid (CID 114218598) is 4-[(2-ethyl-1,4-oxazepane-4-carbonyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-ethyl-1,4-oxazepane-4-carbonyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(2-ethyl-1,4-oxazepane-4-carbonyl)-methylamino]butanoic acid is CCC1CN(C(=O)N(C)CCCC(=O)O)CCCO1.
What is the InChIKey of 4-[(2-ethyl-1,4-oxazepane-4-carbonyl)-methylamino]butanoic acid?
The InChIKey is GMOCUOVBUGDMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-3-11-10-15(8-5-9-19-11)13(18)14(2)7-4-6-12(16)17/h11H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 4-[(2-ethyl-1,4-oxazepane-4-carbonyl)-methylamino]butanoic acid?
4-[(2-ethyl-1,4-oxazepane-4-carbonyl)-methylamino]butanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-1,4-oxazepane-4-carbonyl)-methylamino]butanoic acid is sourced from PubChem (CID 114218598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).