2-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid

C11H17N3O3 — CID 108844714

IUPAC2-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid
SMILESCCCCN/C=C(/C#N)C(=O)NC(C)C(=O)O
InChIInChI=1S/C11H17N3O3/c1-3-4-5-13-7-9(6-12)10(15)14-8(2)11(16)17/h7-8,13H,3-5H2,1-2H3,(H,14,15)(H,16,17)/b9-7-
InChIKeyVAGKIRKBDRNFLW-CLFYSBASSA-N
MW239.27 g/mol
LogP0.37
Rot. Bonds7

About 2-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid

2-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid (PubChem CID 108844714) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid
PubChem CID108844714
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid
SMILESCCCCN/C=C(/C#N)C(=O)NC(C)C(=O)O
InChIInChI=1S/C11H17N3O3/c1-3-4-5-13-7-9(6-12)10(15)14-8(2)11(16)17/h7-8,13H,3-5H2,1-2H3,(H,14,15)(H,16,17)/b9-7-
InChIKeyVAGKIRKBDRNFLW-CLFYSBASSA-N
XLogP0.37
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
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

2-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]propanoic acid
CID 108844891
2-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844671
(Z)-N-butan-2-yl-2-cyano-3-(pentylamino)prop-2-enamide
CID 108834447
(Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide
CID 108833598
2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108845013
2-[[(Z)-2-cyano-3-(propylamino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846170
2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108845007
2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid
CID 108844077
3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108833555
2-[[(Z)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid
CID 108844797
(Z)-N-butyl-2-cyano-3-(2-hydroxypropylamino)prop-2-enamide
CID 108833703
2-[[(Z)-3-(5-carboxypentylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846237

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid (CID 108844714) is 2-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid is CCCCN/C=C(/C#N)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The InChIKey is VAGKIRKBDRNFLW-CLFYSBASSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-4-5-13-7-9(6-12)10(15)14-8(2)11(16)17/h7-8,13H,3-5H2,1-2H3,(H,14,15)(H,16,17)/b9-7-.
What are the key properties of 2-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
2-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108844714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).