3-[bis(prop-2-enyl)amino]-3-oxopropanoic acid

C9H13NO3 — CID 62232228

IUPAC3-[bis(prop-2-enyl)amino]-3-oxopropanoic acid
SMILESC=CCN(CC=C)C(=O)CC(=O)O
InChIInChI=1S/C9H13NO3/c1-3-5-10(6-4-2)8(11)7-9(12)13/h3-4H,1-2,5-7H2,(H,12,13)
InChIKeyPWGPZVUIRUFYRS-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.66
Rot. Bonds6

About 3-[bis(prop-2-enyl)amino]-3-oxopropanoic acid

3-[bis(prop-2-enyl)amino]-3-oxopropanoic acid (PubChem CID 62232228) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-[bis(prop-2-enyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[bis(prop-2-enyl)amino]-3-oxopropanoic acid
PubChem CID62232228
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-[bis(prop-2-enyl)amino]-3-oxopropanoic acid
SMILESC=CCN(CC=C)C(=O)CC(=O)O
InChIInChI=1S/C9H13NO3/c1-3-5-10(6-4-2)8(11)7-9(12)13/h3-4H,1-2,5-7H2,(H,12,13)
InChIKeyPWGPZVUIRUFYRS-UHFFFAOYSA-N
XLogP0.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(prop-2-enyl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[bis(prop-2-enyl)amino]-3-oxopropanoic acid (CID 62232228) is 3-[bis(prop-2-enyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[bis(prop-2-enyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[bis(prop-2-enyl)amino]-3-oxopropanoic acid is C=CCN(CC=C)C(=O)CC(=O)O.
What is the InChIKey of 3-[bis(prop-2-enyl)amino]-3-oxopropanoic acid?
The InChIKey is PWGPZVUIRUFYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-5-10(6-4-2)8(11)7-9(12)13/h3-4H,1-2,5-7H2,(H,12,13).
What are the key properties of 3-[bis(prop-2-enyl)amino]-3-oxopropanoic acid?
3-[bis(prop-2-enyl)amino]-3-oxopropanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(prop-2-enyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 62232228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).