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

C11H17N3O4 — CID 108817727

IUPAC3-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]propanoic acid
SMILESCCN(/C=C(/C#N)C(=O)NCCC(=O)O)CCO
InChIInChI=1S/C11H17N3O4/c1-2-14(5-6-15)8-9(7-12)11(18)13-4-3-10(16)17/h8,15H,2-6H2,1H3,(H,13,18)(H,16,17)/b9-8-
InChIKeyTVOJQARIELVICU-HJWRWDBZSA-N
MW255.27 g/mol
LogP-0.70
Rot. Bonds8

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

3-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]propanoic acid (PubChem CID 108817727) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]propanoic acid
PubChem CID108817727
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name3-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]propanoic acid
SMILESCCN(/C=C(/C#N)C(=O)NCCC(=O)O)CCO
InChIInChI=1S/C11H17N3O4/c1-2-14(5-6-15)8-9(7-12)11(18)13-4-3-10(16)17/h8,15H,2-6H2,1H3,(H,13,18)(H,16,17)/b9-8-
InChIKeyTVOJQARIELVICU-HJWRWDBZSA-N
XLogP-0.70
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(dibutylamino)-N-propylprop-2-enamide
CID 108820332
(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822948
4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid
CID 108845968
(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]-N-(4-nitrophenyl)prop-2-enamide
CID 108853049
6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845222
3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108833555
3-[[(Z)-2-cyano-3-(2-methylpropylamino)prop-2-enoyl]amino]propanoic acid
CID 108817586
(Z)-2-cyano-3-(dipropylamino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836738
(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108837091
(Z)-3-[ethyl(2-hydroxyethyl)amino]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 108843734
(Z)-3-[bis(2-methylpropyl)amino]-N-butyl-2-cyanoprop-2-enamide
CID 108833800
3-[[(Z)-3-(N-(4-aminophenyl)anilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817729

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]propanoic acid (CID 108817727) is 3-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]propanoic acid is CCN(/C=C(/C#N)C(=O)NCCC(=O)O)CCO.
What is the InChIKey of 3-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]propanoic acid?
The InChIKey is TVOJQARIELVICU-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-2-14(5-6-15)8-9(7-12)11(18)13-4-3-10(16)17/h8,15H,2-6H2,1H3,(H,13,18)(H,16,17)/b9-8-.
What are the key properties of 3-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]propanoic acid?
3-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]propanoic acid has a molecular weight of 255.27 g/mol, XLogP of -0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-[ethyl(2-hydroxyethyl)amino]prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108817727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).