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

C12H18N4O4 — CID 108846010

IUPAC4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid
SMILESN#C/C(=C/NCCCNC=O)C(=O)NCCCC(=O)O
InChIInChI=1S/C12H18N4O4/c13-7-10(8-14-4-2-5-15-9-17)12(20)16-6-1-3-11(18)19/h8-9,14H,1-6H2,(H,15,17)(H,16,20)(H,18,19)/b10-8-
InChIKeyQHOCEHFVZZFDGE-NTMALXAHSA-N
MW282.30 g/mol
LogP-0.90
Rot. Bonds11

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

4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid (PubChem CID 108846010) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid
PubChem CID108846010
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid
SMILESN#C/C(=C/NCCCNC=O)C(=O)NCCCC(=O)O
InChIInChI=1S/C12H18N4O4/c13-7-10(8-14-4-2-5-15-9-17)12(20)16-6-1-3-11(18)19/h8-9,14H,1-6H2,(H,15,17)(H,16,20)(H,18,19)/b10-8-
InChIKeyQHOCEHFVZZFDGE-NTMALXAHSA-N
XLogP-0.90
TPSA131.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.90
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 4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid with MolForge

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Related Compounds

6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845264
6-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845044
6-[[(Z)-2-cyano-3-(3-hydroxypropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845218
4-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108854435
(Z)-2-cyano-3-(3-formamidopropylamino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836740
4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid
CID 108845968
6-[[(Z)-3-(2-acetamidoethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845300
4-[[(Z)-2-cyano-3-[2-(2-hydroxyethoxy)ethylamino]prop-2-enoyl]amino]butanoic acid
CID 108845965
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(3-formamidopropylamino)prop-2-enamide
CID 108834142
3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108833555
6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845222
4-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]butanoic acid
CID 108846153

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid (CID 108846010) is 4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid is N#C/C(=C/NCCCNC=O)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid?
The InChIKey is QHOCEHFVZZFDGE-NTMALXAHSA-N. The full InChI is InChI=1S/C12H18N4O4/c13-7-10(8-14-4-2-5-15-9-17)12(20)16-6-1-3-11(18)19/h8-9,14H,1-6H2,(H,15,17)(H,16,20)(H,18,19)/b10-8-.
What are the key properties of 4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid?
4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid has a molecular weight of 282.30 g/mol, XLogP of -0.90, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 108846010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).