1-(6-acetamidohexanoyl)azepane-2-carboxylic acid

C15H26N2O4 — CID 64559922

IUPAC1-(6-acetamidohexanoyl)azepane-2-carboxylic acid
SMILESCC(=O)NCCCCCC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C15H26N2O4/c1-12(18)16-10-6-2-5-9-14(19)17-11-7-3-4-8-13(17)15(20)21/h13H,2-11H2,1H3,(H,16,18)(H,20,21)
InChIKeyNFDFRXGBBXYDPP-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.54
Rot. Bonds7

About 1-(6-acetamidohexanoyl)azepane-2-carboxylic acid

1-(6-acetamidohexanoyl)azepane-2-carboxylic acid (PubChem CID 64559922) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-(6-acetamidohexanoyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-acetamidohexanoyl)azepane-2-carboxylic acid
PubChem CID64559922
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name1-(6-acetamidohexanoyl)azepane-2-carboxylic acid
SMILESCC(=O)NCCCCCC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C15H26N2O4/c1-12(18)16-10-6-2-5-9-14(19)17-11-7-3-4-8-13(17)15(20)21/h13H,2-11H2,1H3,(H,16,18)(H,20,21)
InChIKeyNFDFRXGBBXYDPP-UHFFFAOYSA-N
XLogP1.54
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-acetamidopropanoyl)piperidine-2-carboxylic acid
CID 43355950
1-decanoylazepane-2-carboxylic acid
CID 64558604
(2S)-1-[6-(cyclohexylcarbamoylamino)hexanoyl]pyrrolidine-2-carboxylic acid
CID 119365421
(2R)-1-nonanoylpiperidine-2-carboxylic acid
CID 69288124
(2R)-N-(3-aminopropyl)-1-nonanoylpiperidine-2-carboxamide;(2S)-N-(3-aminopropyl)-1-nonanoylpiperidine-2-carboxamide;(2R)-1-octanoylpiperidine-2-carboxylic acid;pentane-1,5-diamine
CID 172840576
(2R)-1-nonanoylpyrrolidine-2-carboxylic acid
CID 69287146
1-(6-acetamidohexanoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79363933
(4R)-3-(6-acetamidohexanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143319
(2R)-1-[6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxohexyl]pyrrolidine-2-carboxylic acid
CID 150619819
1-(6-acetamidohexanoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 43359689
CID 160598111
CID 160598111
(2S)-1-(7-aminoheptanoyl)pyrrolidine-2-carboxylic acid
CID 78967695

Frequently Asked Questions

What is the IUPAC name of 1-(6-acetamidohexanoyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(6-acetamidohexanoyl)azepane-2-carboxylic acid (CID 64559922) is 1-(6-acetamidohexanoyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(6-acetamidohexanoyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(6-acetamidohexanoyl)azepane-2-carboxylic acid is CC(=O)NCCCCCC(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-(6-acetamidohexanoyl)azepane-2-carboxylic acid?
The InChIKey is NFDFRXGBBXYDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-12(18)16-10-6-2-5-9-14(19)17-11-7-3-4-8-13(17)15(20)21/h13H,2-11H2,1H3,(H,16,18)(H,20,21).
What are the key properties of 1-(6-acetamidohexanoyl)azepane-2-carboxylic acid?
1-(6-acetamidohexanoyl)azepane-2-carboxylic acid has a molecular weight of 298.38 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-acetamidohexanoyl)azepane-2-carboxylic acid is sourced from PubChem (CID 64559922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).