2-(1-aminopropylidene)propanedioic acid

C6H9NO4 — CID 19800503

IUPAC2-(1-aminopropylidene)propanedioic acid
SMILESCCC(N)=C(C(=O)O)C(=O)O
InChIInChI=1S/C6H9NO4/c1-2-3(7)4(5(8)9)6(10)11/h2,7H2,1H3,(H,8,9)(H,10,11)
InChIKeyJCVOKMOPPSVNMI-UHFFFAOYSA-N
MW159.14 g/mol
LogP-0.22
Rot. Bonds3

About 2-(1-aminopropylidene)propanedioic acid

2-(1-aminopropylidene)propanedioic acid (PubChem CID 19800503) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is 2-(1-aminopropylidene)propanedioic acid.

Molecular Properties

Compound Name2-(1-aminopropylidene)propanedioic acid
PubChem CID19800503
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name2-(1-aminopropylidene)propanedioic acid
SMILESCCC(N)=C(C(=O)O)C(=O)O
InChIInChI=1S/C6H9NO4/c1-2-3(7)4(5(8)9)6(10)11/h2,7H2,1H3,(H,8,9)(H,10,11)
InChIKeyJCVOKMOPPSVNMI-UHFFFAOYSA-N
XLogP-0.22
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminopropylidene)propanedioic acid?
The IUPAC name of 2-(1-aminopropylidene)propanedioic acid (CID 19800503) is 2-(1-aminopropylidene)propanedioic acid.
What is the SMILES notation for 2-(1-aminopropylidene)propanedioic acid?
The canonical SMILES for 2-(1-aminopropylidene)propanedioic acid is CCC(N)=C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-aminopropylidene)propanedioic acid?
The InChIKey is JCVOKMOPPSVNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-2-3(7)4(5(8)9)6(10)11/h2,7H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 2-(1-aminopropylidene)propanedioic acid?
2-(1-aminopropylidene)propanedioic acid has a molecular weight of 159.14 g/mol, XLogP of -0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminopropylidene)propanedioic acid is sourced from PubChem (CID 19800503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).