3-[2-carboxyethenyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid

C10H13NO6 — CID 87850520

IUPAC3-[2-carboxyethenyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid
SMILESCCOC(=O)N(C=CC(=O)O)C=C(C)C(=O)O
InChIInChI=1S/C10H13NO6/c1-3-17-10(16)11(5-4-8(12)13)6-7(2)9(14)15/h4-6H,3H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyDVVASLCDRUXPNB-UHFFFAOYSA-N
MW243.21 g/mol
LogP1.03
Rot. Bonds5

About 3-[2-carboxyethenyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid

3-[2-carboxyethenyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid (PubChem CID 87850520) has the molecular formula C10H13NO6 and a molecular weight of 243.21 g/mol. Its IUPAC name is 3-[2-carboxyethenyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[2-carboxyethenyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid
PubChem CID87850520
Molecular FormulaC10H13NO6
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name3-[2-carboxyethenyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid
SMILESCCOC(=O)N(C=CC(=O)O)C=C(C)C(=O)O
InChIInChI=1S/C10H13NO6/c1-3-17-10(16)11(5-4-8(12)13)6-7(2)9(14)15/h4-6H,3H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyDVVASLCDRUXPNB-UHFFFAOYSA-N
XLogP1.03
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethenyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[2-carboxyethenyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid (CID 87850520) is 3-[2-carboxyethenyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[2-carboxyethenyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[2-carboxyethenyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid is CCOC(=O)N(C=CC(=O)O)C=C(C)C(=O)O.
What is the InChIKey of 3-[2-carboxyethenyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid?
The InChIKey is DVVASLCDRUXPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO6/c1-3-17-10(16)11(5-4-8(12)13)6-7(2)9(14)15/h4-6H,3H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 3-[2-carboxyethenyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid?
3-[2-carboxyethenyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid has a molecular weight of 243.21 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethenyl(ethoxycarbonyl)amino]-2-methylprop-2-enoic acid is sourced from PubChem (CID 87850520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).