2-methyl-2-[(2-methylazepane-1-carbonyl)amino]butanoic acid

C13H24N2O3 — CID 79801930

IUPAC2-methyl-2-[(2-methylazepane-1-carbonyl)amino]butanoic acid
SMILESCCC(C)(NC(=O)N1CCCCCC1C)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-4-13(3,11(16)17)14-12(18)15-9-7-5-6-8-10(15)2/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyGVQHVLJCHBPUCB-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.21
Rot. Bonds3

About 2-methyl-2-[(2-methylazepane-1-carbonyl)amino]butanoic acid

2-methyl-2-[(2-methylazepane-1-carbonyl)amino]butanoic acid (PubChem CID 79801930) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-methyl-2-[(2-methylazepane-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2-methylazepane-1-carbonyl)amino]butanoic acid
PubChem CID79801930
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2-methyl-2-[(2-methylazepane-1-carbonyl)amino]butanoic acid
SMILESCCC(C)(NC(=O)N1CCCCCC1C)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-4-13(3,11(16)17)14-12(18)15-9-7-5-6-8-10(15)2/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyGVQHVLJCHBPUCB-UHFFFAOYSA-N
XLogP2.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid
CID 113441850
2-[(2-methoxycarbonylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 115535126
2-methyl-2-[(2-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 61266922
2,2,3-trimethyl-3-[(2-methylazepane-1-carbonyl)amino]butanoic acid
CID 65265276
2-[(2-cyclopentylpyrrolidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 79801990
2-(azepane-1-carbonylamino)-2-methylbutanoic acid
CID 79793590
2,2,3-trimethyl-3-[(2-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 65266023
2-methyl-2-[(3-methylmorpholine-4-carbonyl)amino]butanoic acid
CID 79800880
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-methylbutanoic acid
CID 79801133
2-[(3-methoxycarbonylpiperidine-1-carbonyl)amino]-2-methylbutanoic acid
CID 115535241
N-butan-2-yl-2-methylpiperidine-1-carboxamide
CID 45366573
(2S)-3,3-dimethyl-2-[(2-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 61188083

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-methylazepane-1-carbonyl)amino]butanoic acid?
The IUPAC name of 2-methyl-2-[(2-methylazepane-1-carbonyl)amino]butanoic acid (CID 79801930) is 2-methyl-2-[(2-methylazepane-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(2-methylazepane-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-2-[(2-methylazepane-1-carbonyl)amino]butanoic acid is CCC(C)(NC(=O)N1CCCCCC1C)C(=O)O.
What is the InChIKey of 2-methyl-2-[(2-methylazepane-1-carbonyl)amino]butanoic acid?
The InChIKey is GVQHVLJCHBPUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-4-13(3,11(16)17)14-12(18)15-9-7-5-6-8-10(15)2/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 2-methyl-2-[(2-methylazepane-1-carbonyl)amino]butanoic acid?
2-methyl-2-[(2-methylazepane-1-carbonyl)amino]butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-methylazepane-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 79801930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).