2-(azepane-1-carbonylamino)-2-methylpentanoic acid

C13H24N2O3 — CID 61188531

IUPAC2-(azepane-1-carbonylamino)-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-3-8-13(2,11(16)17)14-12(18)15-9-6-4-5-7-10-15/h3-10H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyMXSLJCLENFYZLQ-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.22
Rot. Bonds4

About 2-(azepane-1-carbonylamino)-2-methylpentanoic acid

2-(azepane-1-carbonylamino)-2-methylpentanoic acid (PubChem CID 61188531) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-(azepane-1-carbonylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name2-(azepane-1-carbonylamino)-2-methylpentanoic acid
PubChem CID61188531
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2-(azepane-1-carbonylamino)-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-3-8-13(2,11(16)17)14-12(18)15-9-6-4-5-7-10-15/h3-10H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyMXSLJCLENFYZLQ-UHFFFAOYSA-N
XLogP2.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(azepane-1-carbonylamino)-2-methylbutanoic acid
CID 79793590
2-methyl-2-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pentanoic acid
CID 55139798
2-[(1-carbamoylpiperidine-3-carbonyl)amino]-2-methylpentanoic acid
CID 43618865
2-[(1-butanoylpiperidine-3-carbonyl)amino]-2-methylpentanoic acid
CID 119192417
2-[[3-(diethylamino)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid
CID 63549343
N-(2-methylbutan-2-yl)azepane-1-carboxamide
CID 116653730
2-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-2-methylpentanoic acid
CID 61409614
2-methyl-2-[[1-(phenylcarbamoyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 119191915
2-methyl-2-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]pentanoic acid
CID 119192353
2-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 115535241
3-methyl-3-(piperidine-1-carbonylamino)butanoic acid
CID 64701995
3,3,3-trifluoro-2-methyl-2-(pyrrolidine-1-carbonylamino)propanoic acid
CID 79793601

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonylamino)-2-methylpentanoic acid?
The IUPAC name of 2-(azepane-1-carbonylamino)-2-methylpentanoic acid (CID 61188531) is 2-(azepane-1-carbonylamino)-2-methylpentanoic acid.
What is the SMILES notation for 2-(azepane-1-carbonylamino)-2-methylpentanoic acid?
The canonical SMILES for 2-(azepane-1-carbonylamino)-2-methylpentanoic acid is CCCC(C)(NC(=O)N1CCCCCC1)C(=O)O.
What is the InChIKey of 2-(azepane-1-carbonylamino)-2-methylpentanoic acid?
The InChIKey is MXSLJCLENFYZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-3-8-13(2,11(16)17)14-12(18)15-9-6-4-5-7-10-15/h3-10H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-(azepane-1-carbonylamino)-2-methylpentanoic acid?
2-(azepane-1-carbonylamino)-2-methylpentanoic acid has a molecular weight of 256.35 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonylamino)-2-methylpentanoic acid is sourced from PubChem (CID 61188531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).