4-(azepane-2-carbonylamino)-4-methylpentanoic acid

C13H24N2O3 — CID 64568351

IUPAC4-(azepane-2-carbonylamino)-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)C1CCCCCN1
InChIInChI=1S/C13H24N2O3/c1-13(2,8-7-11(16)17)15-12(18)10-6-4-3-5-9-14-10/h10,14H,3-9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeySLOBNKGHJBQJDQ-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.28
Rot. Bonds5

About 4-(azepane-2-carbonylamino)-4-methylpentanoic acid

4-(azepane-2-carbonylamino)-4-methylpentanoic acid (PubChem CID 64568351) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-(azepane-2-carbonylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-(azepane-2-carbonylamino)-4-methylpentanoic acid
PubChem CID64568351
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name4-(azepane-2-carbonylamino)-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)C1CCCCCN1
InChIInChI=1S/C13H24N2O3/c1-13(2,8-7-11(16)17)15-12(18)10-6-4-3-5-9-14-10/h10,14H,3-9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeySLOBNKGHJBQJDQ-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

4,4-dimethyl-6-[[(2R)-piperidine-2-carbonyl]amino]hexanoic acid
CID 104914105
4-[(4-ethylpiperidine-2-carbonyl)amino]-4-methylpentanoic acid
CID 114428891
2-methyl-2-(piperidine-2-carbonylamino)pentanoic acid
CID 61159683
N-(3-hydroxy-2,3-dimethylbutan-2-yl)azepane-2-carboxamide
CID 106188267
2-(azepane-2-carbonylamino)-2-ethylbutanoic acid
CID 79804530
N-(3-ethylpentan-3-yl)piperidine-2-carboxamide
CID 65039048
3-(piperidine-2-carbonylamino)propanoic acid
CID 61157644
(2S)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]piperidine-2-carboxamide
CID 107852747
5-(azepane-2-carbonylamino)hexanoic acid
CID 82844956
methyl 2-methyl-2-[[(2R)-piperidine-2-carbonyl]amino]propanoate
CID 93268446
4-[(3-cyclohexyl-2-methylpropanoyl)amino]-4-methylpentanoic acid
CID 119204002
4-(3-cyclopentylpropanoylamino)-4-methylpentanoic acid
CID 62041962

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-2-carbonylamino)-4-methylpentanoic acid?
The IUPAC name of 4-(azepane-2-carbonylamino)-4-methylpentanoic acid (CID 64568351) is 4-(azepane-2-carbonylamino)-4-methylpentanoic acid.
What is the SMILES notation for 4-(azepane-2-carbonylamino)-4-methylpentanoic acid?
The canonical SMILES for 4-(azepane-2-carbonylamino)-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)C1CCCCCN1.
What is the InChIKey of 4-(azepane-2-carbonylamino)-4-methylpentanoic acid?
The InChIKey is SLOBNKGHJBQJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-13(2,8-7-11(16)17)15-12(18)10-6-4-3-5-9-14-10/h10,14H,3-9H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 4-(azepane-2-carbonylamino)-4-methylpentanoic acid?
4-(azepane-2-carbonylamino)-4-methylpentanoic 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 4-(azepane-2-carbonylamino)-4-methylpentanoic acid is sourced from PubChem (CID 64568351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).