2-[prop-2-enoxycarbonyl-[3-(prop-2-enoxycarbonylamino)propyl]amino]acetic acid

C13H20N2O6 — CID 88501653

IUPAC2-[prop-2-enoxycarbonyl-[3-(prop-2-enoxycarbonylamino)propyl]amino]acetic acid
SMILESC=CCOC(=O)NCCCN(CC(=O)O)C(=O)OCC=C
InChIInChI=1S/C13H20N2O6/c1-3-8-20-12(18)14-6-5-7-15(10-11(16)17)13(19)21-9-4-2/h3-4H,1-2,5-10H2,(H,14,18)(H,16,17)
InChIKeyOQBRSKAHGPLFLG-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.00
Rot. Bonds10

About 2-[prop-2-enoxycarbonyl-[3-(prop-2-enoxycarbonylamino)propyl]amino]acetic acid

2-[prop-2-enoxycarbonyl-[3-(prop-2-enoxycarbonylamino)propyl]amino]acetic acid (PubChem CID 88501653) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[prop-2-enoxycarbonyl-[3-(prop-2-enoxycarbonylamino)propyl]amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-enoxycarbonyl-[3-(prop-2-enoxycarbonylamino)propyl]amino]acetic acid
PubChem CID88501653
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name2-[prop-2-enoxycarbonyl-[3-(prop-2-enoxycarbonylamino)propyl]amino]acetic acid
SMILESC=CCOC(=O)NCCCN(CC(=O)O)C(=O)OCC=C
InChIInChI=1S/C13H20N2O6/c1-3-8-20-12(18)14-6-5-7-15(10-11(16)17)13(19)21-9-4-2/h3-4H,1-2,5-10H2,(H,14,18)(H,16,17)
InChIKeyOQBRSKAHGPLFLG-UHFFFAOYSA-N
XLogP1.00
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-enoxycarbonyl-[3-(prop-2-enoxycarbonylamino)propyl]amino]acetic acid?
The IUPAC name of 2-[prop-2-enoxycarbonyl-[3-(prop-2-enoxycarbonylamino)propyl]amino]acetic acid (CID 88501653) is 2-[prop-2-enoxycarbonyl-[3-(prop-2-enoxycarbonylamino)propyl]amino]acetic acid.
What is the SMILES notation for 2-[prop-2-enoxycarbonyl-[3-(prop-2-enoxycarbonylamino)propyl]amino]acetic acid?
The canonical SMILES for 2-[prop-2-enoxycarbonyl-[3-(prop-2-enoxycarbonylamino)propyl]amino]acetic acid is C=CCOC(=O)NCCCN(CC(=O)O)C(=O)OCC=C.
What is the InChIKey of 2-[prop-2-enoxycarbonyl-[3-(prop-2-enoxycarbonylamino)propyl]amino]acetic acid?
The InChIKey is OQBRSKAHGPLFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O6/c1-3-8-20-12(18)14-6-5-7-15(10-11(16)17)13(19)21-9-4-2/h3-4H,1-2,5-10H2,(H,14,18)(H,16,17).
What are the key properties of 2-[prop-2-enoxycarbonyl-[3-(prop-2-enoxycarbonylamino)propyl]amino]acetic acid?
2-[prop-2-enoxycarbonyl-[3-(prop-2-enoxycarbonylamino)propyl]amino]acetic acid has a molecular weight of 300.31 g/mol, XLogP of 1.00, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-enoxycarbonyl-[3-(prop-2-enoxycarbonylamino)propyl]amino]acetic acid is sourced from PubChem (CID 88501653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).