2-[(2-ethyl-1,4-oxazepane-4-carbonyl)amino]-3-methylbutanoic acid

C13H24N2O4 — CID 114218615

IUPAC2-[(2-ethyl-1,4-oxazepane-4-carbonyl)amino]-3-methylbutanoic acid
SMILESCCC1CN(C(=O)NC(C(=O)O)C(C)C)CCCO1
InChIInChI=1S/C13H24N2O4/c1-4-10-8-15(6-5-7-19-10)13(18)14-11(9(2)3)12(16)17/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyNFGZHGPTPYDARH-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.31
Rot. Bonds4

About 2-[(2-ethyl-1,4-oxazepane-4-carbonyl)amino]-3-methylbutanoic acid

2-[(2-ethyl-1,4-oxazepane-4-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 114218615) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-[(2-ethyl-1,4-oxazepane-4-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-1,4-oxazepane-4-carbonyl)amino]-3-methylbutanoic acid
PubChem CID114218615
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name2-[(2-ethyl-1,4-oxazepane-4-carbonyl)amino]-3-methylbutanoic acid
SMILESCCC1CN(C(=O)NC(C(=O)O)C(C)C)CCCO1
InChIInChI=1S/C13H24N2O4/c1-4-10-8-15(6-5-7-19-10)13(18)14-11(9(2)3)12(16)17/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyNFGZHGPTPYDARH-UHFFFAOYSA-N
XLogP1.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2-ethyl-1,4-oxazepane-4-carbonyl)amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-ethylmorpholine-4-carbonyl)amino]-3-methylpentanoic acid
CID 61203036
(2R)-2-[[2-(2-methoxy-2-oxoethyl)morpholine-4-carbonyl]amino]-3-methylbutanoic acid
CID 115535493
(2R)-2-(azocane-1-carbonylamino)-3-methylbutanoic acid
CID 79010449
(2R)-2-[[3-(hydroxymethyl)piperidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 79010038
(2S)-2-[(3-ethoxypiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 54990167
(2R)-2-amino-1-(2-ethyl-1,4-oxazepan-4-yl)propan-1-one
CID 130485488
1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propan-2-ylamino)propan-1-one
CID 114218404
2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 4976371
5-[(2-ethylmorpholine-4-carbonyl)amino]-3-methyl-5-oxopentanoic acid
CID 62965510
(2R)-3-methyl-2-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 79009778
(2R)-2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 79180632
2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
CID 130485475

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1,4-oxazepane-4-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-ethyl-1,4-oxazepane-4-carbonyl)amino]-3-methylbutanoic acid (CID 114218615) is 2-[(2-ethyl-1,4-oxazepane-4-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-ethyl-1,4-oxazepane-4-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-ethyl-1,4-oxazepane-4-carbonyl)amino]-3-methylbutanoic acid is CCC1CN(C(=O)NC(C(=O)O)C(C)C)CCCO1.
What is the InChIKey of 2-[(2-ethyl-1,4-oxazepane-4-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is NFGZHGPTPYDARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-4-10-8-15(6-5-7-19-10)13(18)14-11(9(2)3)12(16)17/h9-11H,4-8H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 2-[(2-ethyl-1,4-oxazepane-4-carbonyl)amino]-3-methylbutanoic acid?
2-[(2-ethyl-1,4-oxazepane-4-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1,4-oxazepane-4-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 114218615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).