2-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]propanoic acid

C11H16N4O4 — CID 108844891

IUPAC2-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C(C#N)=C\NCCCNC=O)C(=O)O
InChIInChI=1S/C11H16N4O4/c1-8(11(18)19)15-10(17)9(5-12)6-13-3-2-4-14-7-16/h6-8,13H,2-4H2,1H3,(H,14,16)(H,15,17)(H,18,19)/b9-6-
InChIKeyVHOBPBXPQBKNFK-TWGQIWQCSA-N
MW268.27 g/mol
LogP-1.29
Rot. Bonds9

About 2-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]propanoic acid

2-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]propanoic acid (PubChem CID 108844891) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]propanoic acid
PubChem CID108844891
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name2-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C(C#N)=C\NCCCNC=O)C(=O)O
InChIInChI=1S/C11H16N4O4/c1-8(11(18)19)15-10(17)9(5-12)6-13-3-2-4-14-7-16/h6-8,13H,2-4H2,1H3,(H,14,16)(H,15,17)(H,18,19)/b9-6-
InChIKeyVHOBPBXPQBKNFK-TWGQIWQCSA-N
XLogP-1.29
TPSA131.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-1.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(Z)-3-(butylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844714
2-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844671
2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108845013
4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid
CID 108846010
(Z)-N-butan-2-yl-2-cyano-3-(pentylamino)prop-2-enamide
CID 108834447
6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845264
2-[[(Z)-3-[2-(2-bromophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108845007
2-[[(Z)-3-(5-carboxypentylamino)-2-cyanoprop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846237
(Z)-2-cyano-3-(3-formamidopropylamino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836740
2-[[(Z)-2-cyano-3-[(4-methylphenyl)methylamino]prop-2-enoyl]amino]propanoic acid
CID 108844797
(Z)-2-cyano-N-cyclopentyl-3-(3-formamidopropylamino)prop-2-enamide
CID 108835621
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(3-formamidopropylamino)prop-2-enamide
CID 108834142

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]propanoic acid (CID 108844891) is 2-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]propanoic acid is CC(NC(=O)/C(C#N)=C\NCCCNC=O)C(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]propanoic acid?
The InChIKey is VHOBPBXPQBKNFK-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-8(11(18)19)15-10(17)9(5-12)6-13-3-2-4-14-7-16/h6-8,13H,2-4H2,1H3,(H,14,16)(H,15,17)(H,18,19)/b9-6-.
What are the key properties of 2-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]propanoic acid?
2-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]propanoic acid has a molecular weight of 268.27 g/mol, XLogP of -1.29, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108844891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).