4,4-bis(prop-2-enoylamino)butanoic acid

C10H14N2O4 — CID 56988156

IUPAC4,4-bis(prop-2-enoylamino)butanoic acid
SMILESC=CC(=O)NC(CCC(=O)O)NC(=O)C=C
InChIInChI=1S/C10H14N2O4/c1-3-8(13)11-7(5-6-10(15)16)12-9(14)4-2/h3-4,7H,1-2,5-6H2,(H,11,13)(H,12,14)(H,15,16)
InChIKeyZYTWINFTQIERGV-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.22
Rot. Bonds7

About 4,4-bis(prop-2-enoylamino)butanoic acid

4,4-bis(prop-2-enoylamino)butanoic acid (PubChem CID 56988156) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 4,4-bis(prop-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name4,4-bis(prop-2-enoylamino)butanoic acid
PubChem CID56988156
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name4,4-bis(prop-2-enoylamino)butanoic acid
SMILESC=CC(=O)NC(CCC(=O)O)NC(=O)C=C
InChIInChI=1S/C10H14N2O4/c1-3-8(13)11-7(5-6-10(15)16)12-9(14)4-2/h3-4,7H,1-2,5-6H2,(H,11,13)(H,12,14)(H,15,16)
InChIKeyZYTWINFTQIERGV-UHFFFAOYSA-N
XLogP-0.22
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(Prop-2-enamido)butanoic acid
CID 324232
4-(2,4-Dioxo-3,4-dihydropyrimidin-1(2h)-yl)butanoic acid
CID 252390
4-[(3-Fluoro-2,4-dioxopyrimidine-1-carbonyl)amino]butanoic acid
CID 88781739
4,4-Diacetamidobutanoic acid
CID 20154607
(4S)-4-amino-4-(2,4-dioxopyrimidin-1-yl)butanoic acid
CID 117736547
4-(2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid
CID 118606690
N-[1-(dimethylamino)propyl]prop-2-enamide;propanoic acid
CID 158697424
2-Amino-4-oxo-4-[1-(prop-2-enoylamino)ethylamino]butanoic acid
CID 173431637
4-Oxo-4-[2-(prop-2-enoylamino)ethylamino]butanoic acid
CID 174116045
4-Amino-4-(2,5-dioxopyrrol-1-yl)butanoic acid
CID 174530584
4-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]butanoic acid
CID 14583533
4-aminobutanoic acid;1H-pyrimidine-2,4-dione
CID 16742553

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(prop-2-enoylamino)butanoic acid?
The IUPAC name of 4,4-bis(prop-2-enoylamino)butanoic acid (CID 56988156) is 4,4-bis(prop-2-enoylamino)butanoic acid.
What is the SMILES notation for 4,4-bis(prop-2-enoylamino)butanoic acid?
The canonical SMILES for 4,4-bis(prop-2-enoylamino)butanoic acid is C=CC(=O)NC(CCC(=O)O)NC(=O)C=C.
What is the InChIKey of 4,4-bis(prop-2-enoylamino)butanoic acid?
The InChIKey is ZYTWINFTQIERGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-3-8(13)11-7(5-6-10(15)16)12-9(14)4-2/h3-4,7H,1-2,5-6H2,(H,11,13)(H,12,14)(H,15,16).
What are the key properties of 4,4-bis(prop-2-enoylamino)butanoic acid?
4,4-bis(prop-2-enoylamino)butanoic acid has a molecular weight of 226.23 g/mol, XLogP of -0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(prop-2-enoylamino)butanoic acid is sourced from PubChem (CID 56988156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).