1-[2-(aminomethyl)butanoyl]azepane-2-carboxylic acid

C12H22N2O3 — CID 65228427

IUPAC1-[2-(aminomethyl)butanoyl]azepane-2-carboxylic acid
SMILESCCC(CN)C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C12H22N2O3/c1-2-9(8-13)11(15)14-7-5-3-4-6-10(14)12(16)17/h9-10H,2-8,13H2,1H3,(H,16,17)
InChIKeyLKDOEHLKPZKCKW-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.83
Rot. Bonds4

About 1-[2-(aminomethyl)butanoyl]azepane-2-carboxylic acid

1-[2-(aminomethyl)butanoyl]azepane-2-carboxylic acid (PubChem CID 65228427) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[2-(aminomethyl)butanoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(aminomethyl)butanoyl]azepane-2-carboxylic acid
PubChem CID65228427
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name1-[2-(aminomethyl)butanoyl]azepane-2-carboxylic acid
SMILESCCC(CN)C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C12H22N2O3/c1-2-9(8-13)11(15)14-7-5-3-4-6-10(14)12(16)17/h9-10H,2-8,13H2,1H3,(H,16,17)
InChIKeyLKDOEHLKPZKCKW-UHFFFAOYSA-N
XLogP0.83
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[2-(aminomethyl)-4,4-dimethylpentanoyl]piperidine-2-carboxylic acid
CID 107472356
1-(2-propylpentanoyl)piperidine-2-carboxylic acid
CID 53215619
1-[3-(aminomethyl)pentanoyl]azepane-2-carboxylic acid
CID 81079150
1-(2-aminopropanoyl)azepane-2-carboxylic acid
CID 64564461
1-[(2R)-2-aminopropanoyl]azepane-2-carboxylic acid
CID 78996683
(2R)-1-(2-ethylhexanoyl)pyrrolidine-2-carboxylic acid
CID 78921934
1-(2-amino-3-methylbutanoyl)azepane-2-carboxylic acid
CID 64562703
1-[(2R)-2-amino-4-methylpentanoyl]azepane-2-carboxylic acid
CID 103871063
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
(2S)-1-(2-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 131497998
1-[2-(aminomethyl)-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 65227126
1-(2-methylhexanoyl)azocane-2-carboxylic acid
CID 114246096

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)butanoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[2-(aminomethyl)butanoyl]azepane-2-carboxylic acid (CID 65228427) is 1-[2-(aminomethyl)butanoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[2-(aminomethyl)butanoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[2-(aminomethyl)butanoyl]azepane-2-carboxylic acid is CCC(CN)C(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-[2-(aminomethyl)butanoyl]azepane-2-carboxylic acid?
The InChIKey is LKDOEHLKPZKCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-2-9(8-13)11(15)14-7-5-3-4-6-10(14)12(16)17/h9-10H,2-8,13H2,1H3,(H,16,17).
What are the key properties of 1-[2-(aminomethyl)butanoyl]azepane-2-carboxylic acid?
1-[2-(aminomethyl)butanoyl]azepane-2-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)butanoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 65228427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).