1-[3-(ethylamino)-2-methylpropanoyl]azepane-2-carboxylic acid

C13H24N2O3 — CID 64564263

IUPAC1-[3-(ethylamino)-2-methylpropanoyl]azepane-2-carboxylic acid
SMILESCCNCC(C)C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C13H24N2O3/c1-3-14-9-10(2)12(16)15-8-6-4-5-7-11(15)13(17)18/h10-11,14H,3-9H2,1-2H3,(H,17,18)
InChIKeyKWIYOOSKSODUOX-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.09
Rot. Bonds5

About 1-[3-(ethylamino)-2-methylpropanoyl]azepane-2-carboxylic acid

1-[3-(ethylamino)-2-methylpropanoyl]azepane-2-carboxylic acid (PubChem CID 64564263) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[3-(ethylamino)-2-methylpropanoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(ethylamino)-2-methylpropanoyl]azepane-2-carboxylic acid
PubChem CID64564263
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name1-[3-(ethylamino)-2-methylpropanoyl]azepane-2-carboxylic acid
SMILESCCNCC(C)C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C13H24N2O3/c1-3-14-9-10(2)12(16)15-8-6-4-5-7-11(15)13(17)18/h10-11,14H,3-9H2,1-2H3,(H,17,18)
InChIKeyKWIYOOSKSODUOX-UHFFFAOYSA-N
XLogP1.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(ethylamino)-1-(2-ethylazepan-1-yl)-2-methylpropan-1-one
CID 104689693
1-(2-methylhexanoyl)azocane-2-carboxylic acid
CID 114246096
(2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 78922033
3-(ethylamino)-2-methyl-1-(2-propylpiperidin-1-yl)propan-1-one
CID 83052878
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
1-[2-[(2-cyclohexylacetyl)amino]propanoyl]piperidine-2-carboxylic acid
CID 119175764
(2R)-1-(2-cyclopropylpropanoyl)piperidine-2-carboxylic acid
CID 83146744
1-(2-aminopropanoyl)azepane-2-carboxylic acid
CID 64564461
1-[(2R)-2-aminopropanoyl]azepane-2-carboxylic acid
CID 78996683
3-(ethylamino)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 62839819
1-(azocan-1-yl)-3-(ethylamino)-2-methylpropan-1-one
CID 62852509
(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 102411340

Frequently Asked Questions

What is the IUPAC name of 1-[3-(ethylamino)-2-methylpropanoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[3-(ethylamino)-2-methylpropanoyl]azepane-2-carboxylic acid (CID 64564263) is 1-[3-(ethylamino)-2-methylpropanoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[3-(ethylamino)-2-methylpropanoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[3-(ethylamino)-2-methylpropanoyl]azepane-2-carboxylic acid is CCNCC(C)C(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-[3-(ethylamino)-2-methylpropanoyl]azepane-2-carboxylic acid?
The InChIKey is KWIYOOSKSODUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-3-14-9-10(2)12(16)15-8-6-4-5-7-11(15)13(17)18/h10-11,14H,3-9H2,1-2H3,(H,17,18).
What are the key properties of 1-[3-(ethylamino)-2-methylpropanoyl]azepane-2-carboxylic acid?
1-[3-(ethylamino)-2-methylpropanoyl]azepane-2-carboxylic acid has a molecular weight of 256.35 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(ethylamino)-2-methylpropanoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64564263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).