2-[(4,4-dimethylazepane-1-carbonyl)amino]-5-methoxypentanoic acid

C15H28N2O4 — CID 81086424

IUPAC2-[(4,4-dimethylazepane-1-carbonyl)amino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)N1CCCC(C)(C)CC1)C(=O)O
InChIInChI=1S/C15H28N2O4/c1-15(2)7-5-9-17(10-8-15)14(20)16-12(13(18)19)6-4-11-21-3/h12H,4-11H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyAYBWTVRDFJKGPD-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.09
Rot. Bonds6

About 2-[(4,4-dimethylazepane-1-carbonyl)amino]-5-methoxypentanoic acid

2-[(4,4-dimethylazepane-1-carbonyl)amino]-5-methoxypentanoic acid (PubChem CID 81086424) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[(4,4-dimethylazepane-1-carbonyl)amino]-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-[(4,4-dimethylazepane-1-carbonyl)amino]-5-methoxypentanoic acid
PubChem CID81086424
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name2-[(4,4-dimethylazepane-1-carbonyl)amino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)N1CCCC(C)(C)CC1)C(=O)O
InChIInChI=1S/C15H28N2O4/c1-15(2)7-5-9-17(10-8-15)14(20)16-12(13(18)19)6-4-11-21-3/h12H,4-11H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyAYBWTVRDFJKGPD-UHFFFAOYSA-N
XLogP2.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(azepane-1-carbonylamino)-5-methoxypentanoic acid
CID 81076676
2-[(4,4-dimethylazepane-1-carbonyl)amino]hexanoic acid
CID 65282412
2-[[4-(hydroxymethyl)piperidine-1-carbonyl]amino]-5-methoxypentanoic acid
CID 81084930
2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-5-methoxypentanoic acid
CID 81082451
5-amino-2-[(4,4-dimethylpiperidine-1-carbonyl)amino]-5-oxopentanoic acid
CID 62931188
(2S)-2-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]hexanoic acid
CID 107146319
(2R)-2-[(3,3-dimethylpiperidine-1-carbonyl)amino]pentanoic acid
CID 107567056
(2R)-2-[(3,3-dimethylpyrrolidine-1-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107828378
2-[(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]-3-methoxypropanoic acid
CID 81115148
4,4-dimethyl-N-propan-2-ylazepane-1-carboxamide
CID 115660921
2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanedioic acid
CID 107405697
(2R)-2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanoic acid
CID 107567866

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethylazepane-1-carbonyl)amino]-5-methoxypentanoic acid?
The IUPAC name of 2-[(4,4-dimethylazepane-1-carbonyl)amino]-5-methoxypentanoic acid (CID 81086424) is 2-[(4,4-dimethylazepane-1-carbonyl)amino]-5-methoxypentanoic acid.
What is the SMILES notation for 2-[(4,4-dimethylazepane-1-carbonyl)amino]-5-methoxypentanoic acid?
The canonical SMILES for 2-[(4,4-dimethylazepane-1-carbonyl)amino]-5-methoxypentanoic acid is COCCCC(NC(=O)N1CCCC(C)(C)CC1)C(=O)O.
What is the InChIKey of 2-[(4,4-dimethylazepane-1-carbonyl)amino]-5-methoxypentanoic acid?
The InChIKey is AYBWTVRDFJKGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-15(2)7-5-9-17(10-8-15)14(20)16-12(13(18)19)6-4-11-21-3/h12H,4-11H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(4,4-dimethylazepane-1-carbonyl)amino]-5-methoxypentanoic acid?
2-[(4,4-dimethylazepane-1-carbonyl)amino]-5-methoxypentanoic acid has a molecular weight of 300.40 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethylazepane-1-carbonyl)amino]-5-methoxypentanoic acid is sourced from PubChem (CID 81086424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).