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

C11H17N3O3 — CID 108817586

IUPAC3-[[(Z)-2-cyano-3-(2-methylpropylamino)prop-2-enoyl]amino]propanoic acid
SMILESCC(C)CN/C=C(/C#N)C(=O)NCCC(=O)O
InChIInChI=1S/C11H17N3O3/c1-8(2)6-13-7-9(5-12)11(17)14-4-3-10(15)16/h7-8,13H,3-4,6H2,1-2H3,(H,14,17)(H,15,16)/b9-7-
InChIKeyJCTQQTFSUDIWLF-CLFYSBASSA-N
MW239.27 g/mol
LogP0.23
Rot. Bonds7

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

3-[[(Z)-2-cyano-3-(2-methylpropylamino)prop-2-enoyl]amino]propanoic acid (PubChem CID 108817586) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(2-methylpropylamino)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(2-methylpropylamino)prop-2-enoyl]amino]propanoic acid
PubChem CID108817586
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name3-[[(Z)-2-cyano-3-(2-methylpropylamino)prop-2-enoyl]amino]propanoic acid
SMILESCC(C)CN/C=C(/C#N)C(=O)NCCC(=O)O
InChIInChI=1S/C11H17N3O3/c1-8(2)6-13-7-9(5-12)11(17)14-4-3-10(15)16/h7-8,13H,3-4,6H2,1-2H3,(H,14,17)(H,15,16)/b9-7-
InChIKeyJCTQQTFSUDIWLF-CLFYSBASSA-N
XLogP0.23
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-hydroxypropylamino)-N-(2-methylpropyl)prop-2-enamide
CID 108832958
3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108833555
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2-methylpropyl)prop-2-enamide
CID 108832908
6-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845044
2-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844671
(Z)-N-butyl-2-cyano-3-(2-hydroxypropylamino)prop-2-enamide
CID 108833703
3-[[(Z)-2-cyano-3-(2-phenylethylamino)prop-2-enoyl]amino]propanoic acid
CID 108817592
ethyl 3-[[(Z)-2-cyano-3-(2-methylpropylamino)-3-oxoprop-1-enyl]amino]propanoate
CID 108833126
3-[[(Z)-2-cyano-3-(2-methyl-6-propan-2-ylanilino)prop-2-enoyl]amino]propanoic acid
CID 108817558
3-[[(Z)-3-anilino-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108817698
4-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108854435
3-[[(Z)-2-cyano-3-[2-(2-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108817877

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(2-methylpropylamino)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(2-methylpropylamino)prop-2-enoyl]amino]propanoic acid (CID 108817586) is 3-[[(Z)-2-cyano-3-(2-methylpropylamino)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(2-methylpropylamino)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(2-methylpropylamino)prop-2-enoyl]amino]propanoic acid is CC(C)CN/C=C(/C#N)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(2-methylpropylamino)prop-2-enoyl]amino]propanoic acid?
The InChIKey is JCTQQTFSUDIWLF-CLFYSBASSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-8(2)6-13-7-9(5-12)11(17)14-4-3-10(15)16/h7-8,13H,3-4,6H2,1-2H3,(H,14,17)(H,15,16)/b9-7-.
What are the key properties of 3-[[(Z)-2-cyano-3-(2-methylpropylamino)prop-2-enoyl]amino]propanoic acid?
3-[[(Z)-2-cyano-3-(2-methylpropylamino)prop-2-enoyl]amino]propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-(2-methylpropylamino)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108817586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).