2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid

C11H17N3O3 — CID 108844077

IUPAC2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid
SMILESCCCCCN/C=C(/C#N)C(=O)NCC(=O)O
InChIInChI=1S/C11H17N3O3/c1-2-3-4-5-13-7-9(6-12)11(17)14-8-10(15)16/h7,13H,2-5,8H2,1H3,(H,14,17)(H,15,16)/b9-7-
InChIKeyDMUTZLYOJFPDBE-CLFYSBASSA-N
MW239.27 g/mol
LogP0.37
Rot. Bonds8

About 2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid

2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid (PubChem CID 108844077) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid
PubChem CID108844077
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid
SMILESCCCCCN/C=C(/C#N)C(=O)NCC(=O)O
InChIInChI=1S/C11H17N3O3/c1-2-3-4-5-13-7-9(6-12)11(17)14-8-10(15)16/h7,13H,2-5,8H2,1H3,(H,14,17)(H,15,16)/b9-7-
InChIKeyDMUTZLYOJFPDBE-CLFYSBASSA-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'}

Analyze 2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]acetic acid
CID 108843977
2-[[(Z)-2-cyano-3-[3-(dimethylamino)propylamino]prop-2-enoyl]amino]acetic acid
CID 108844104
(Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide
CID 108833598
2-[[(Z)-2-cyano-3-(2-hydroxyethylamino)prop-2-enoyl]amino]acetic acid
CID 108844135
(Z)-2-cyano-N-(2-methoxyethyl)-3-(pentylamino)prop-2-enamide
CID 108833334
3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108833555
(Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835187
(Z)-N-butan-2-yl-2-cyano-3-(pentylamino)prop-2-enamide
CID 108834447
2-[[(Z)-2-cyano-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]prop-2-enoyl]amino]acetic acid
CID 108844288
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pentylamino)prop-2-enamide
CID 108829245
(Z)-2-cyano-N-(2-morpholin-4-ylethyl)-3-(pentylamino)prop-2-enamide
CID 108863041
4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid
CID 108846010

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid (CID 108844077) is 2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid is CCCCCN/C=C(/C#N)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid?
The InChIKey is DMUTZLYOJFPDBE-CLFYSBASSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-2-3-4-5-13-7-9(6-12)11(17)14-8-10(15)16/h7,13H,2-5,8H2,1H3,(H,14,17)(H,15,16)/b9-7-.
What are the key properties of 2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid?
2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic 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 2-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 108844077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).