4-(2-carboxyprop-2-enylamino)-4-oxobutanoic acid

C8H11NO5 — CID 95304156

IUPAC4-(2-carboxyprop-2-enylamino)-4-oxobutanoic acid
SMILESC=C(CNC(=O)CCC(=O)O)C(=O)O
InChIInChI=1S/C8H11NO5/c1-5(8(13)14)4-9-6(10)2-3-7(11)12/h1-4H2,(H,9,10)(H,11,12)(H,13,14)
InChIKeyPNLGMFCJGPZLLO-UHFFFAOYSA-N
MW201.18 g/mol
LogP-0.39
Rot. Bonds6

About 4-(2-carboxyprop-2-enylamino)-4-oxobutanoic acid

4-(2-carboxyprop-2-enylamino)-4-oxobutanoic acid (PubChem CID 95304156) has the molecular formula C8H11NO5 and a molecular weight of 201.18 g/mol. Its IUPAC name is 4-(2-carboxyprop-2-enylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-carboxyprop-2-enylamino)-4-oxobutanoic acid
PubChem CID95304156
Molecular FormulaC8H11NO5
Molecular Weight201.18 g/mol
Exact Mass201.06
IUPAC Name4-(2-carboxyprop-2-enylamino)-4-oxobutanoic acid
SMILESC=C(CNC(=O)CCC(=O)O)C(=O)O
InChIInChI=1S/C8H11NO5/c1-5(8(13)14)4-9-6(10)2-3-7(11)12/h1-4H2,(H,9,10)(H,11,12)(H,13,14)
InChIKeyPNLGMFCJGPZLLO-UHFFFAOYSA-N
XLogP-0.39
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(3-carboxypropanoylamino)-4-oxopentanoic acid
CID 102302142
2-methylidenepentanedioic acid
CID 88647821
4-[[2-[11-[[2-(3-carboxypropanoylamino)acetyl]amino]undecylamino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 89444985
4-oxo-4-(prop-2-enylamino)butanoic acid
CID 5157666
2-methylidenehexanedioic acid;2-methylidenepentanedioic acid
CID 87602044
4-[6-(3-carboxypropanoylamino)hexylamino]-4-oxobutanoic acid
CID 3888239
ethane;4-oxo-4-[[2-oxo-2-(5-oxohexylamino)ethyl]amino]butanoic acid
CID 144872534
4-[2-[2-(3-carboxypropanoylamino)acetyl]oxyethylamino]-4-oxobutanoic acid
CID 20648247
4-[[2-(3-carboxypropanoylamino)acetyl]amino]pentanoic acid
CID 134182114
4-hydroxypent-4-enoic acid
CID 19591824
butanedioic acid;ethene
CID 87532899
butanedioic acid;zinc;dihydrate
CID 175420905

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyprop-2-enylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(2-carboxyprop-2-enylamino)-4-oxobutanoic acid (CID 95304156) is 4-(2-carboxyprop-2-enylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-carboxyprop-2-enylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-carboxyprop-2-enylamino)-4-oxobutanoic acid is C=C(CNC(=O)CCC(=O)O)C(=O)O.
What is the InChIKey of 4-(2-carboxyprop-2-enylamino)-4-oxobutanoic acid?
The InChIKey is PNLGMFCJGPZLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5/c1-5(8(13)14)4-9-6(10)2-3-7(11)12/h1-4H2,(H,9,10)(H,11,12)(H,13,14).
What are the key properties of 4-(2-carboxyprop-2-enylamino)-4-oxobutanoic acid?
4-(2-carboxyprop-2-enylamino)-4-oxobutanoic acid has a molecular weight of 201.18 g/mol, XLogP of -0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyprop-2-enylamino)-4-oxobutanoic acid is sourced from PubChem (CID 95304156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).