1-(2-amino-3-methylbutanoyl)azepane-2-carboxylic acid

C12H22N2O3 — CID 64562703

IUPAC1-(2-amino-3-methylbutanoyl)azepane-2-carboxylic acid
SMILESCC(C)C(N)C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C12H22N2O3/c1-8(2)10(13)11(15)14-7-5-3-4-6-9(14)12(16)17/h8-10H,3-7,13H2,1-2H3,(H,16,17)
InChIKeyJJMJBRQWXBBUJB-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.83
Rot. Bonds3

About 1-(2-amino-3-methylbutanoyl)azepane-2-carboxylic acid

1-(2-amino-3-methylbutanoyl)azepane-2-carboxylic acid (PubChem CID 64562703) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-(2-amino-3-methylbutanoyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-3-methylbutanoyl)azepane-2-carboxylic acid
PubChem CID64562703
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name1-(2-amino-3-methylbutanoyl)azepane-2-carboxylic acid
SMILESCC(C)C(N)C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C12H22N2O3/c1-8(2)10(13)11(15)14-7-5-3-4-6-9(14)12(16)17/h8-10H,3-7,13H2,1-2H3,(H,16,17)
InChIKeyJJMJBRQWXBBUJB-UHFFFAOYSA-N
XLogP0.83
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 12919066
1-[(2R)-2-aminopropanoyl]azepane-2-carboxylic acid
CID 78996683
1-(2-aminopropanoyl)azepane-2-carboxylic acid
CID 64564461
1-[(2R)-2-amino-3-methylbutanoyl]-N-methylpiperidine-2-carboxamide
CID 79013406
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 177223848
1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 61148979
1-[(2R)-2-amino-4-methylpentanoyl]azepane-2-carboxylic acid
CID 103871063
(2R)-1-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid
CID 23423034
(2S)-1-[(2S)-2-amino-4-methylpentanoyl]piperidine-2-carboxylic acid
CID 66263946
(2S)-1-(2-amino-4-methylpentanoyl)piperidine-2-carboxylic acid
CID 66263387
(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 12718469
(2R)-2-amino-1-[2-(hydroxymethyl)azepan-1-yl]-3-methylbutan-1-one
CID 104891495

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-methylbutanoyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(2-amino-3-methylbutanoyl)azepane-2-carboxylic acid (CID 64562703) is 1-(2-amino-3-methylbutanoyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(2-amino-3-methylbutanoyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(2-amino-3-methylbutanoyl)azepane-2-carboxylic acid is CC(C)C(N)C(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-(2-amino-3-methylbutanoyl)azepane-2-carboxylic acid?
The InChIKey is JJMJBRQWXBBUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-8(2)10(13)11(15)14-7-5-3-4-6-9(14)12(16)17/h8-10H,3-7,13H2,1-2H3,(H,16,17).
What are the key properties of 1-(2-amino-3-methylbutanoyl)azepane-2-carboxylic acid?
1-(2-amino-3-methylbutanoyl)azepane-2-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-methylbutanoyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64562703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).