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

C13H24N2O3 — CID 81069003

IUPAC3-methyl-4-[(4-methylazepane-1-carbonyl)amino]butanoic acid
SMILESCC1CCCN(C(=O)NCC(C)CC(=O)O)CC1
InChIInChI=1S/C13H24N2O3/c1-10-4-3-6-15(7-5-10)13(18)14-9-11(2)8-12(16)17/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyIUGSLAXDKUPCOU-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.93
Rot. Bonds4

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

3-methyl-4-[(4-methylazepane-1-carbonyl)amino]butanoic acid (PubChem CID 81069003) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-methyl-4-[(4-methylazepane-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(4-methylazepane-1-carbonyl)amino]butanoic acid
PubChem CID81069003
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-methyl-4-[(4-methylazepane-1-carbonyl)amino]butanoic acid
SMILESCC1CCCN(C(=O)NCC(C)CC(=O)O)CC1
InChIInChI=1S/C13H24N2O3/c1-10-4-3-6-15(7-5-10)13(18)14-9-11(2)8-12(16)17/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyIUGSLAXDKUPCOU-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-tert-butylazepane-1-carbonyl)amino]-3-methylbutanoic acid
CID 81067824
3-methyl-2-[[(4-methylazepane-1-carbonyl)amino]methyl]butanoic acid
CID 65226860
(2S)-2-hydroxy-3-[(4-methylazepane-1-carbonyl)amino]propanoic acid
CID 107839970
4-methyl-N-(2-methylbutyl)piperidine-1-carboxamide
CID 116655598
4-methyl-5-[(3-methylpiperidine-1-carbonyl)amino]pentanoic acid
CID 82682847
4-[(3-carbamoylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 81072984
4-[(3-aminopyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 81069884
3-methyl-5-[(4-methylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 62942046
4-[[4-(2-hydroxyethoxy)piperidine-1-carbonyl]amino]-3-methylbutanoic acid
CID 82690900
3-methyl-4-[(3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 81066848
4-methyl-5-[(4-propan-2-ylazepane-1-carbonyl)amino]pentanoic acid
CID 82014265
4-[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 81071213

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-methylazepane-1-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-4-[(4-methylazepane-1-carbonyl)amino]butanoic acid (CID 81069003) is 3-methyl-4-[(4-methylazepane-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(4-methylazepane-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(4-methylazepane-1-carbonyl)amino]butanoic acid is CC1CCCN(C(=O)NCC(C)CC(=O)O)CC1.
What is the InChIKey of 3-methyl-4-[(4-methylazepane-1-carbonyl)amino]butanoic acid?
The InChIKey is IUGSLAXDKUPCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-10-4-3-6-15(7-5-10)13(18)14-9-11(2)8-12(16)17/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-methyl-4-[(4-methylazepane-1-carbonyl)amino]butanoic acid?
3-methyl-4-[(4-methylazepane-1-carbonyl)amino]butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methylazepane-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 81069003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).