3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid

C11H17N3O3 — CID 108833555

IUPAC3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
SMILESCCCCNC(=O)/C(C#N)=C\NCCC(=O)O
InChIInChI=1S/C11H17N3O3/c1-2-3-5-14-11(17)9(7-12)8-13-6-4-10(15)16/h8,13H,2-6H2,1H3,(H,14,17)(H,15,16)/b9-8-
InChIKeyKMGYYTLCHDHHBQ-HJWRWDBZSA-N
MW239.27 g/mol
LogP0.37
Rot. Bonds8

About 3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid

3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid (PubChem CID 108833555) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
PubChem CID108833555
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
SMILESCCCCNC(=O)/C(C#N)=C\NCCC(=O)O
InChIInChI=1S/C11H17N3O3/c1-2-3-5-14-11(17)9(7-12)8-13-6-4-10(15)16/h8,13H,2-6H2,1H3,(H,14,17)(H,15,16)/b9-8-
InChIKeyKMGYYTLCHDHHBQ-HJWRWDBZSA-N
XLogP0.37
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.37
H-Bond Donors ≤ 53
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide
CID 108833598
6-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845044
2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid
CID 108844077
4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid
CID 108845968
(Z)-N-butyl-2-cyano-3-(2-hydroxypropylamino)prop-2-enamide
CID 108833703
4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid
CID 108846010
6-[[(Z)-3-(2-acetamidoethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845300
6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845264
6-[[(Z)-2-cyano-3-(3-hydroxypropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845218
6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845222
3-[[(Z)-2-cyano-3-(2-methylpropylamino)prop-2-enoyl]amino]propanoic acid
CID 108817586
4-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108854435

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid (CID 108833555) is 3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid is CCCCNC(=O)/C(C#N)=C\NCCC(=O)O.
What is the InChIKey of 3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid?
The InChIKey is KMGYYTLCHDHHBQ-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-2-3-5-14-11(17)9(7-12)8-13-6-4-10(15)16/h8,13H,2-6H2,1H3,(H,14,17)(H,15,16)/b9-8-.
What are the key properties of 3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid?
3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid is sourced from PubChem (CID 108833555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).