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

C14H22N4O4 — CID 108845264

IUPAC6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid
SMILESN#C/C(=C/NCCCNC=O)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C14H22N4O4/c15-9-12(10-16-6-4-7-17-11-19)14(22)18-8-3-1-2-5-13(20)21/h10-11,16H,1-8H2,(H,17,19)(H,18,22)(H,20,21)/b12-10-
InChIKeyVGTYPUPIXFNABS-BENRWUELSA-N
MW310.35 g/mol
LogP-0.12
Rot. Bonds13

About 6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid

6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid (PubChem CID 108845264) has the molecular formula C14H22N4O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid
PubChem CID108845264
Molecular FormulaC14H22N4O4
Molecular Weight310.35 g/mol
Exact Mass310.16
IUPAC Name6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid
SMILESN#C/C(=C/NCCCNC=O)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C14H22N4O4/c15-9-12(10-16-6-4-7-17-11-19)14(22)18-8-3-1-2-5-13(20)21/h10-11,16H,1-8H2,(H,17,19)(H,18,22)(H,20,21)/b12-10-
InChIKeyVGTYPUPIXFNABS-BENRWUELSA-N
XLogP-0.12
TPSA131.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 5-0.12
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'}

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Related Compounds

4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid
CID 108846010
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
6-[[(Z)-3-(2-acetamidoethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845300
6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845222
4-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108854435
6-[[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]hexanoic acid
CID 108835113
(Z)-2-cyano-3-(3-formamidopropylamino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836740
(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
4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid
CID 108845968
6-[[(Z)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845378

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid (CID 108845264) is 6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid is N#C/C(=C/NCCCNC=O)C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid?
The InChIKey is VGTYPUPIXFNABS-BENRWUELSA-N. The full InChI is InChI=1S/C14H22N4O4/c15-9-12(10-16-6-4-7-17-11-19)14(22)18-8-3-1-2-5-13(20)21/h10-11,16H,1-8H2,(H,17,19)(H,18,22)(H,20,21)/b12-10-.
What are the key properties of 6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid?
6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid has a molecular weight of 310.35 g/mol, XLogP of -0.12, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 108845264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).