2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid

C17H21N3O3 — CID 108844902

IUPAC2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C(C#N)=C\Nc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C17H21N3O3/c1-11(16(22)23)20-15(21)12(9-18)10-19-14-7-5-13(6-8-14)17(2,3)4/h5-8,10-11,19H,1-4H3,(H,20,21)(H,22,23)/b12-10-
InChIKeyWEYFPHHKUOSYQX-BENRWUELSA-N
MW315.37 g/mol
LogP2.39
Rot. Bonds5

About 2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid

2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid (PubChem CID 108844902) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
PubChem CID108844902
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
SMILESCC(NC(=O)/C(C#N)=C\Nc1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C17H21N3O3/c1-11(16(22)23)20-15(21)12(9-18)10-19-14-7-5-13(6-8-14)17(2,3)4/h5-8,10-11,19H,1-4H3,(H,20,21)(H,22,23)/b12-10-
InChIKeyWEYFPHHKUOSYQX-BENRWUELSA-N
XLogP2.39
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.39
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

2-[[(Z)-2-cyano-3-[(6-methyl-3-pyridinyl)amino]prop-2-enoyl]amino]propanoic acid
CID 108845016
2-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]propanoic acid
CID 108844878
2-[[(Z)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844784
2-[[(Z)-3-(3-acetamidoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844868
2-[[(Z)-2-cyano-3-(2-hydroxyanilino)prop-2-enoyl]amino]propanoic acid
CID 108844772
2-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844693
2-[[(Z)-2-cyano-3-(2,4-difluoroanilino)prop-2-enoyl]amino]propanoic acid
CID 108844982
2-[[(Z)-3-(2-bromoanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844941
(Z)-2-cyano-3-(4-iodoanilino)-N-propan-2-ylprop-2-enamide
CID 108829739
6-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845275
(Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide
CID 108856828
(Z)-N-benzhydryl-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108840258

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid (CID 108844902) is 2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid is CC(NC(=O)/C(C#N)=C\Nc1ccc(C(C)(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
The InChIKey is WEYFPHHKUOSYQX-BENRWUELSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11(16(22)23)20-15(21)12(9-18)10-19-14-7-5-13(6-8-14)17(2,3)4/h5-8,10-11,19H,1-4H3,(H,20,21)(H,22,23)/b12-10-.
What are the key properties of 2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid?
2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid has a molecular weight of 315.37 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(4-tert-butylanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108844902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).