4-[[(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid

C14H19N3O3 — CID 108861100

IUPAC4-[[(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
SMILESC=CCN(CC=C)C(=O)/C(C#N)=C\NCCCC(=O)O
InChIInChI=1S/C14H19N3O3/c1-3-8-17(9-4-2)14(20)12(10-15)11-16-7-5-6-13(18)19/h3-4,11,16H,1-2,5-9H2,(H,18,19)/b12-11-
InChIKeyUITAUFNPFKAWCD-QXMHVHEDSA-N
MW277.32 g/mol
LogP1.05
Rot. Bonds10

About 4-[[(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid

4-[[(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid (PubChem CID 108861100) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[[(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
PubChem CID108861100
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name4-[[(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
SMILESC=CCN(CC=C)C(=O)/C(C#N)=C\NCCCC(=O)O
InChIInChI=1S/C14H19N3O3/c1-3-8-17(9-4-2)14(20)12(10-15)11-16-7-5-6-13(18)19/h3-4,11,16H,1-2,5-9H2,(H,18,19)/b12-11-
InChIKeyUITAUFNPFKAWCD-QXMHVHEDSA-N
XLogP1.05
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(pentylamino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861176
(Z)-2-cyano-N,N-bis(prop-2-enyl)-3-(propylamino)prop-2-enamide
CID 108861031
(Z)-3-(3-butoxypropylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861076
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861367
4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid
CID 108846010
(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861360
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(3-hydroxypropylamino)prop-2-enamide
CID 108844472
(Z)-2-cyano-3-(3-formamidopropylamino)-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844518
4-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108854435
4-[[(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108829914
4-[[(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108818450
(Z)-3-(butan-2-ylamino)-2-cyano-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861069

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid (CID 108861100) is 4-[[(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid is C=CCN(CC=C)C(=O)/C(C#N)=C\NCCCC(=O)O.
What is the InChIKey of 4-[[(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid?
The InChIKey is UITAUFNPFKAWCD-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-3-8-17(9-4-2)14(20)12(10-15)11-16-7-5-6-13(18)19/h3-4,11,16H,1-2,5-9H2,(H,18,19)/b12-11-.
What are the key properties of 4-[[(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid?
4-[[(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.05, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid is sourced from PubChem (CID 108861100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).