1-[3-(aminomethyl)pentanoyl]azepane-2-carboxylic acid

C13H24N2O3 — CID 81079150

IUPAC1-[3-(aminomethyl)pentanoyl]azepane-2-carboxylic acid
SMILESCCC(CN)CC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C13H24N2O3/c1-2-10(9-14)8-12(16)15-7-5-3-4-6-11(15)13(17)18/h10-11H,2-9,14H2,1H3,(H,17,18)
InChIKeyMGROLRBQSUIXRS-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.22
Rot. Bonds5

About 1-[3-(aminomethyl)pentanoyl]azepane-2-carboxylic acid

1-[3-(aminomethyl)pentanoyl]azepane-2-carboxylic acid (PubChem CID 81079150) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pentanoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(aminomethyl)pentanoyl]azepane-2-carboxylic acid
PubChem CID81079150
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name1-[3-(aminomethyl)pentanoyl]azepane-2-carboxylic acid
SMILESCCC(CN)CC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C13H24N2O3/c1-2-10(9-14)8-12(16)15-7-5-3-4-6-11(15)13(17)18/h10-11H,2-9,14H2,1H3,(H,17,18)
InChIKeyMGROLRBQSUIXRS-UHFFFAOYSA-N
XLogP1.22
TPSA83.63 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 ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-aminobutanoyl)piperidine-2-carboxylic acid
CID 61156814
1-[2-(aminomethyl)butanoyl]azepane-2-carboxylic acid
CID 65228427
(2R)-1-(2-aminoacetyl)piperidine-2-carboxylic acid
CID 79034620
1-(3-aminopropanoyl)azepane-2-carboxylic acid
CID 64564266
1-[2-(aminomethyl)piperidin-1-yl]-3-ethylpentan-1-one
CID 119467538
(2S)-1-[3-(aminomethyl)pentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 81086839
(2S,4R)-1-[3-(aminomethyl)pentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 81079611
(2S)-1-[3-(ethylamino)butanoyl]piperidine-2-carboxylic acid
CID 66263250
(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 10535993
3-(aminomethyl)-1-pyrrolidin-1-ylpentan-1-one
CID 81070854
1-(3-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 139391002
1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 70274252

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pentanoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[3-(aminomethyl)pentanoyl]azepane-2-carboxylic acid (CID 81079150) is 1-[3-(aminomethyl)pentanoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[3-(aminomethyl)pentanoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[3-(aminomethyl)pentanoyl]azepane-2-carboxylic acid is CCC(CN)CC(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-[3-(aminomethyl)pentanoyl]azepane-2-carboxylic acid?
The InChIKey is MGROLRBQSUIXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-2-10(9-14)8-12(16)15-7-5-3-4-6-11(15)13(17)18/h10-11H,2-9,14H2,1H3,(H,17,18).
What are the key properties of 1-[3-(aminomethyl)pentanoyl]azepane-2-carboxylic acid?
1-[3-(aminomethyl)pentanoyl]azepane-2-carboxylic acid has a molecular weight of 256.35 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pentanoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 81079150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).