2-(azepane-2-carbonylamino)-2-ethylbutanoic acid

C13H24N2O3 — CID 79804530

IUPAC2-(azepane-2-carbonylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)C1CCCCCN1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-3-13(4-2,12(17)18)15-11(16)10-8-6-5-7-9-14-10/h10,14H,3-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyAKFWISCGMWSHHY-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.28
Rot. Bonds5

About 2-(azepane-2-carbonylamino)-2-ethylbutanoic acid

2-(azepane-2-carbonylamino)-2-ethylbutanoic acid (PubChem CID 79804530) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-(azepane-2-carbonylamino)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(azepane-2-carbonylamino)-2-ethylbutanoic acid
PubChem CID79804530
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2-(azepane-2-carbonylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)C1CCCCCN1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-3-13(4-2,12(17)18)15-11(16)10-8-6-5-7-9-14-10/h10,14H,3-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyAKFWISCGMWSHHY-UHFFFAOYSA-N
XLogP1.28
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-ethylpentan-3-yl)piperidine-2-carboxamide
CID 65039048
2-methyl-2-(piperidine-2-carbonylamino)pentanoic acid
CID 61159683
2-ethyl-2-[(3-methylpiperidine-2-carbonyl)amino]butanoic acid
CID 107068360
(2S)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]piperidine-2-carboxamide
CID 107852747
4-(azepane-2-carbonylamino)-4-methylpentanoic acid
CID 64568351
N-(3-hydroxy-2,3-dimethylbutan-2-yl)azepane-2-carboxamide
CID 106188267
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-2-ethylbutanoic acid
CID 79804105
N-(2,2-diethylbutyl)piperidine-2-carboxamide;hydrochloride
CID 119345447
2-ethyl-2-(piperidine-3-carbonylamino)butanoic acid
CID 79804533
methyl 2-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]propanoate
CID 93268446
2-methyl-2-[[[(2R)-pyrrolidine-2-carbonyl]amino]methyl]butanoic acid
CID 104901372
(2S)-N-(1-hydroxy-3-methylpentan-3-yl)pyrrolidine-2-carboxamide
CID 106176083

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-2-carbonylamino)-2-ethylbutanoic acid?
The IUPAC name of 2-(azepane-2-carbonylamino)-2-ethylbutanoic acid (CID 79804530) is 2-(azepane-2-carbonylamino)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(azepane-2-carbonylamino)-2-ethylbutanoic acid?
The canonical SMILES for 2-(azepane-2-carbonylamino)-2-ethylbutanoic acid is CCC(CC)(NC(=O)C1CCCCCN1)C(=O)O.
What is the InChIKey of 2-(azepane-2-carbonylamino)-2-ethylbutanoic acid?
The InChIKey is AKFWISCGMWSHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-3-13(4-2,12(17)18)15-11(16)10-8-6-5-7-9-14-10/h10,14H,3-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(azepane-2-carbonylamino)-2-ethylbutanoic acid?
2-(azepane-2-carbonylamino)-2-ethylbutanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-2-carbonylamino)-2-ethylbutanoic acid is sourced from PubChem (CID 79804530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).