2-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid

C13H22N2O3 — CID 79276860

IUPAC2-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)CC(=O)N1CCCCCC1
InChIInChI=1S/C13H22N2O3/c1-2-7-14(11-13(17)18)10-12(16)15-8-5-3-4-6-9-15/h2H,1,3-11H2,(H,17,18)
InChIKeyAHDRNJNNWUOLPT-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.96
Rot. Bonds6

About 2-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid

2-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid (PubChem CID 79276860) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid
PubChem CID79276860
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)CC(=O)N1CCCCCC1
InChIInChI=1S/C13H22N2O3/c1-2-7-14(11-13(17)18)10-12(16)15-8-5-3-4-6-9-15/h2H,1,3-11H2,(H,17,18)
InChIKeyAHDRNJNNWUOLPT-UHFFFAOYSA-N
XLogP0.96
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid (CID 79276860) is 2-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)CC(=O)N1CCCCCC1.
What is the InChIKey of 2-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid?
The InChIKey is AHDRNJNNWUOLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-2-7-14(11-13(17)18)10-12(16)15-8-5-3-4-6-9-15/h2H,1,3-11H2,(H,17,18).
What are the key properties of 2-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid?
2-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid has a molecular weight of 254.33 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79276860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).