4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid

C15H26N4O3 — CID 108845968

IUPAC4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid
SMILESCCN(CC)CCCN/C=C(/C#N)C(=O)NCCCC(=O)O
InChIInChI=1S/C15H26N4O3/c1-3-19(4-2)10-6-8-17-12-13(11-16)15(22)18-9-5-7-14(20)21/h12,17H,3-10H2,1-2H3,(H,18,22)(H,20,21)/b13-12-
InChIKeyVYOWBUSFNGLYLZ-SEYXRHQNSA-N
MW310.40 g/mol
LogP0.70
Rot. Bonds12

About 4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid

4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid (PubChem CID 108845968) has the molecular formula C15H26N4O3 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid
PubChem CID108845968
Molecular FormulaC15H26N4O3
Molecular Weight310.40 g/mol
Exact Mass310.20
IUPAC Name4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid
SMILESCCN(CC)CCCN/C=C(/C#N)C(=O)NCCCC(=O)O
InChIInChI=1S/C15H26N4O3/c1-3-19(4-2)10-6-8-17-12-13(11-16)15(22)18-9-5-7-14(20)21/h12,17H,3-10H2,1-2H3,(H,18,22)(H,20,21)/b13-12-
InChIKeyVYOWBUSFNGLYLZ-SEYXRHQNSA-N
XLogP0.70
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid with MolForge

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Related Compounds

6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845222
4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid
CID 108846010
6-[[(Z)-2-cyano-3-(3-hydroxypropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845218
3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108833555
4-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108854435
6-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845044
6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845264
(Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide
CID 108833598
(Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863983
(Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863067
4-[[(Z)-2-cyano-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enoyl]amino]butanoic acid
CID 108845965
4-[[(Z)-2-cyano-3-[(2-ethoxy-2-oxoethyl)amino]prop-2-enoyl]amino]butanoic acid
CID 108846108

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid (CID 108845968) is 4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid is CCN(CC)CCCN/C=C(/C#N)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid?
The InChIKey is VYOWBUSFNGLYLZ-SEYXRHQNSA-N. The full InChI is InChI=1S/C15H26N4O3/c1-3-19(4-2)10-6-8-17-12-13(11-16)15(22)18-9-5-7-14(20)21/h12,17H,3-10H2,1-2H3,(H,18,22)(H,20,21)/b13-12-.
What are the key properties of 4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid?
4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid has a molecular weight of 310.40 g/mol, XLogP of 0.70, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 108845968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).