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

C12H22N2O3 — CID 79793590

IUPAC2-(azepane-1-carbonylamino)-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-3-12(2,10(15)16)13-11(17)14-8-6-4-5-7-9-14/h3-9H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyPKTXOODZJULYGC-UHFFFAOYSA-N
MW242.32 g/mol
LogP1.83
Rot. Bonds3

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

2-(azepane-1-carbonylamino)-2-methylbutanoic acid (PubChem CID 79793590) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-(azepane-1-carbonylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(azepane-1-carbonylamino)-2-methylbutanoic acid
PubChem CID79793590
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-(azepane-1-carbonylamino)-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)N1CCCCCC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-3-12(2,10(15)16)13-11(17)14-8-6-4-5-7-9-14/h3-9H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyPKTXOODZJULYGC-UHFFFAOYSA-N
XLogP1.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(azepane-1-carbonylamino)-2-methylpentanoic acid
CID 61188531
2-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 115535241
N-(2-methylbutan-2-yl)azepane-1-carboxamide
CID 116653730
2-[[4-(cyclopropylmethyl)piperazine-1-carbonyl]amino]-2-methylbutanoic acid
CID 79801744
2-methyl-2-[(2-methylazepane-1-carbonyl)amino]butanoic acid
CID 79801930
2-methyl-2-(piperidin-1-ylcarbamoylamino)butanoic acid
CID 83019899
2-[[4-(methoxymethyl)piperidine-1-carbonyl]amino]-2-methylbutanoic acid
CID 79801848
2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid
CID 113441850
2-methyl-2-[(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]butanoic acid
CID 114411830
2-[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 102961867
3-methyl-3-(piperidine-1-carbonylamino)butanoic acid
CID 64701995
2-methyl-2-[[1-(pyrrolidine-1-carbonyl)piperidine-4-carbonyl]amino]butanoic acid
CID 119199669

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonylamino)-2-methylbutanoic acid?
The IUPAC name of 2-(azepane-1-carbonylamino)-2-methylbutanoic acid (CID 79793590) is 2-(azepane-1-carbonylamino)-2-methylbutanoic acid.
What is the SMILES notation for 2-(azepane-1-carbonylamino)-2-methylbutanoic acid?
The canonical SMILES for 2-(azepane-1-carbonylamino)-2-methylbutanoic acid is CCC(C)(NC(=O)N1CCCCCC1)C(=O)O.
What is the InChIKey of 2-(azepane-1-carbonylamino)-2-methylbutanoic acid?
The InChIKey is PKTXOODZJULYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-12(2,10(15)16)13-11(17)14-8-6-4-5-7-9-14/h3-9H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 2-(azepane-1-carbonylamino)-2-methylbutanoic acid?
2-(azepane-1-carbonylamino)-2-methylbutanoic acid has a molecular weight of 242.32 g/mol, XLogP of 1.83, 3 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-methylbutanoic acid is sourced from PubChem (CID 79793590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).