4-[2-(3-carboxybut-3-enoylamino)ethylamino]-2-methylidene-4-oxobutanoic acid

C12H16N2O6 — CID 87412369

IUPAC4-[2-(3-carboxybut-3-enoylamino)ethylamino]-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)NCCNC(=O)CC(=C)C(=O)O)C(=O)O
InChIInChI=1S/C12H16N2O6/c1-7(11(17)18)5-9(15)13-3-4-14-10(16)6-8(2)12(19)20/h1-6H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20)
InChIKeyNZPIFQFPWWGTHM-UHFFFAOYSA-N
MW284.27 g/mol
LogP-0.72
Rot. Bonds9

About 4-[2-(3-carboxybut-3-enoylamino)ethylamino]-2-methylidene-4-oxobutanoic acid

4-[2-(3-carboxybut-3-enoylamino)ethylamino]-2-methylidene-4-oxobutanoic acid (PubChem CID 87412369) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 4-[2-(3-carboxybut-3-enoylamino)ethylamino]-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(3-carboxybut-3-enoylamino)ethylamino]-2-methylidene-4-oxobutanoic acid
PubChem CID87412369
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name4-[2-(3-carboxybut-3-enoylamino)ethylamino]-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)NCCNC(=O)CC(=C)C(=O)O)C(=O)O
InChIInChI=1S/C12H16N2O6/c1-7(11(17)18)5-9(15)13-3-4-14-10(16)6-8(2)12(19)20/h1-6H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20)
InChIKeyNZPIFQFPWWGTHM-UHFFFAOYSA-N
XLogP-0.72
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-(fluoromethylidene)-4-oxo-4-(propylamino)butanoic acid
CID 155467744
4-(Butylamino)-3-methyl-2-methylidene-4-oxobutanoic acid
CID 19890480
4-(Butylamino)-2-methylidene-4-oxobutanoic acid
CID 20344492
2-Methylidene-4-(prop-2-enoylamino)butanoic acid
CID 21652522
2-Methylidene-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 22053966
3-(Butylcarbamoyl)but-3-enoic acid
CID 53986384
4-Acetamido-2-methylidenebutanoic acid
CID 57084858
4-[2-[3-Carboxybut-3-enoyl-[2-[3-carboxybut-3-enoyl-[2-(3-carboxybut-3-enoylamino)ethyl]amino]ethyl]amino]ethylamino]-2-methylidene-4-oxobutanoic acid
CID 57801978
3-Methyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-2-methylidene-4-oxobutanoic acid
CID 59956585
4-(Hexylamino)-2-methylidene-4-oxobutanoic acid
CID 71428965
(Z)-2-[2-(2-aminoethylamino)-2-oxoethyl]but-2-enedioic acid
CID 87112973
2-Methylidene-4-(2-methylprop-2-enoylamino)butanoic acid
CID 87300571

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-carboxybut-3-enoylamino)ethylamino]-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 4-[2-(3-carboxybut-3-enoylamino)ethylamino]-2-methylidene-4-oxobutanoic acid (CID 87412369) is 4-[2-(3-carboxybut-3-enoylamino)ethylamino]-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(3-carboxybut-3-enoylamino)ethylamino]-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(3-carboxybut-3-enoylamino)ethylamino]-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)NCCNC(=O)CC(=C)C(=O)O)C(=O)O.
What is the InChIKey of 4-[2-(3-carboxybut-3-enoylamino)ethylamino]-2-methylidene-4-oxobutanoic acid?
The InChIKey is NZPIFQFPWWGTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-7(11(17)18)5-9(15)13-3-4-14-10(16)6-8(2)12(19)20/h1-6H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20).
What are the key properties of 4-[2-(3-carboxybut-3-enoylamino)ethylamino]-2-methylidene-4-oxobutanoic acid?
4-[2-(3-carboxybut-3-enoylamino)ethylamino]-2-methylidene-4-oxobutanoic acid has a molecular weight of 284.27 g/mol, XLogP of -0.72, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-carboxybut-3-enoylamino)ethylamino]-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 87412369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).