2-[(2-oxoazepan-4-yl)-prop-2-enylamino]acetic acid

C11H18N2O3 — CID 79276623

IUPAC2-[(2-oxoazepan-4-yl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C1CCCNC(=O)C1
InChIInChI=1S/C11H18N2O3/c1-2-6-13(8-11(15)16)9-4-3-5-12-10(14)7-9/h2,9H,1,3-8H2,(H,12,14)(H,15,16)
InChIKeyGSQUFYKQEQBPPH-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.23
Rot. Bonds5

About 2-[(2-oxoazepan-4-yl)-prop-2-enylamino]acetic acid

2-[(2-oxoazepan-4-yl)-prop-2-enylamino]acetic acid (PubChem CID 79276623) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 2-[(2-oxoazepan-4-yl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-oxoazepan-4-yl)-prop-2-enylamino]acetic acid
PubChem CID79276623
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name2-[(2-oxoazepan-4-yl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C1CCCNC(=O)C1
InChIInChI=1S/C11H18N2O3/c1-2-6-13(8-11(15)16)9-4-3-5-12-10(14)7-9/h2,9H,1,3-8H2,(H,12,14)(H,15,16)
InChIKeyGSQUFYKQEQBPPH-UHFFFAOYSA-N
XLogP0.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.23
H-Bond Donors ≤ 52
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-oxoazepan-4-yl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(2-oxoazepan-4-yl)-prop-2-enylamino]acetic acid (CID 79276623) is 2-[(2-oxoazepan-4-yl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(2-oxoazepan-4-yl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(2-oxoazepan-4-yl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C1CCCNC(=O)C1.
What is the InChIKey of 2-[(2-oxoazepan-4-yl)-prop-2-enylamino]acetic acid?
The InChIKey is GSQUFYKQEQBPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-2-6-13(8-11(15)16)9-4-3-5-12-10(14)7-9/h2,9H,1,3-8H2,(H,12,14)(H,15,16).
What are the key properties of 2-[(2-oxoazepan-4-yl)-prop-2-enylamino]acetic acid?
2-[(2-oxoazepan-4-yl)-prop-2-enylamino]acetic acid has a molecular weight of 226.28 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxoazepan-4-yl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79276623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).