1-(2-amino-4-carboxybutanoyl)azepane-2-carboxylic acid

C12H20N2O5 — CID 64889557

IUPAC1-(2-amino-4-carboxybutanoyl)azepane-2-carboxylic acid
SMILESNC(CCC(=O)O)C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C12H20N2O5/c13-8(5-6-10(15)16)11(17)14-7-3-1-2-4-9(14)12(18)19/h8-9H,1-7,13H2,(H,15,16)(H,18,19)
InChIKeyRQPKZWDXPGDOHA-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.03
Rot. Bonds5

About 1-(2-amino-4-carboxybutanoyl)azepane-2-carboxylic acid

1-(2-amino-4-carboxybutanoyl)azepane-2-carboxylic acid (PubChem CID 64889557) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-(2-amino-4-carboxybutanoyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-4-carboxybutanoyl)azepane-2-carboxylic acid
PubChem CID64889557
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name1-(2-amino-4-carboxybutanoyl)azepane-2-carboxylic acid
SMILESNC(CCC(=O)O)C(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C12H20N2O5/c13-8(5-6-10(15)16)11(17)14-7-3-1-2-4-9(14)12(18)19/h8-9H,1-7,13H2,(H,15,16)(H,18,19)
InChIKeyRQPKZWDXPGDOHA-UHFFFAOYSA-N
XLogP0.03
TPSA120.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 11218768
(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11736661
1-[(2R)-2-amino-4-methylpentanoyl]azepane-2-carboxylic acid
CID 103871063
1-[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18220790
(2S)-1-[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 71727918
(2S)-1-(2-amino-5-ethoxy-5-oxopentanoyl)pyrrolidine-2-carboxylic acid
CID 70548468
(2S)-1-(2-amino-4-methylpentanoyl)piperidine-2-carboxylic acid
CID 66263387
(2S)-1-[(2S)-2-amino-4-methylpentanoyl]piperidine-2-carboxylic acid
CID 66263946
(2S)-1-[(2S)-2-amino-4-phenylbutanoyl]piperidine-2-carboxylic acid
CID 104984557
1-[2-[[4-amino-2-[(2-amino-4-carboxybutanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carboxylic acid
CID 18263366
1-[(2R)-2-aminopropanoyl]azepane-2-carboxylic acid
CID 78996683
1-(2-aminopropanoyl)azepane-2-carboxylic acid
CID 64564461

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-carboxybutanoyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(2-amino-4-carboxybutanoyl)azepane-2-carboxylic acid (CID 64889557) is 1-(2-amino-4-carboxybutanoyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(2-amino-4-carboxybutanoyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(2-amino-4-carboxybutanoyl)azepane-2-carboxylic acid is NC(CCC(=O)O)C(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-(2-amino-4-carboxybutanoyl)azepane-2-carboxylic acid?
The InChIKey is RQPKZWDXPGDOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c13-8(5-6-10(15)16)11(17)14-7-3-1-2-4-9(14)12(18)19/h8-9H,1-7,13H2,(H,15,16)(H,18,19).
What are the key properties of 1-(2-amino-4-carboxybutanoyl)azepane-2-carboxylic acid?
1-(2-amino-4-carboxybutanoyl)azepane-2-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 0.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-carboxybutanoyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64889557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).