3-methyl-3-[(4-methylazepane-1-carbonyl)amino]butanoic acid

C13H24N2O3 — CID 64700727

IUPAC3-methyl-3-[(4-methylazepane-1-carbonyl)amino]butanoic acid
SMILESCC1CCCN(C(=O)NC(C)(C)CC(=O)O)CC1
InChIInChI=1S/C13H24N2O3/c1-10-5-4-7-15(8-6-10)12(18)14-13(2,3)9-11(16)17/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyQZCAPKUXHDCWQK-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.07
Rot. Bonds3

About 3-methyl-3-[(4-methylazepane-1-carbonyl)amino]butanoic acid

3-methyl-3-[(4-methylazepane-1-carbonyl)amino]butanoic acid (PubChem CID 64700727) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-methyl-3-[(4-methylazepane-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[(4-methylazepane-1-carbonyl)amino]butanoic acid
PubChem CID64700727
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-methyl-3-[(4-methylazepane-1-carbonyl)amino]butanoic acid
SMILESCC1CCCN(C(=O)NC(C)(C)CC(=O)O)CC1
InChIInChI=1S/C13H24N2O3/c1-10-5-4-7-15(8-6-10)12(18)14-13(2,3)9-11(16)17/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17)
InChIKeyQZCAPKUXHDCWQK-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-3-[(4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 64700228
3-methyl-3-(pyrrolidine-1-carbonylamino)butanoic acid
CID 64700424
3-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid
CID 64701528
3-methyl-3-(piperidine-1-carbonylamino)butanoic acid
CID 64701995
3-[(3-aminopiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 64701839
3-methyl-4-[(4-methylazepane-1-carbonyl)amino]butanoic acid
CID 81069003
3-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-3-methylbutanoic acid
CID 64700072
N-(4-amino-2-methyl-4-oxobutan-2-yl)pyrrolidine-1-carboxamide
CID 106096157
N-[3-(hydroxymethyl)pentan-3-yl]-4-methylpiperidine-1-carboxamide
CID 79159386
3-amino-3-methyl-1-(4-methylazepan-1-yl)butan-1-one
CID 64677870
4-[(4-methylazepane-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 63626346
3-methyl-2-[[(4-methylazepane-1-carbonyl)amino]methyl]butanoic acid
CID 65226860

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(4-methylazepane-1-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-3-[(4-methylazepane-1-carbonyl)amino]butanoic acid (CID 64700727) is 3-methyl-3-[(4-methylazepane-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[(4-methylazepane-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[(4-methylazepane-1-carbonyl)amino]butanoic acid is CC1CCCN(C(=O)NC(C)(C)CC(=O)O)CC1.
What is the InChIKey of 3-methyl-3-[(4-methylazepane-1-carbonyl)amino]butanoic acid?
The InChIKey is QZCAPKUXHDCWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-10-5-4-7-15(8-6-10)12(18)14-13(2,3)9-11(16)17/h10H,4-9H2,1-3H3,(H,14,18)(H,16,17).
What are the key properties of 3-methyl-3-[(4-methylazepane-1-carbonyl)amino]butanoic acid?
3-methyl-3-[(4-methylazepane-1-carbonyl)amino]butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(4-methylazepane-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 64700727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).