2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enoyl]amino]-3-methylbutanoic acid

C20H27N3O4 — CID 108845498

IUPAC2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCCOc1ccc(C)cc1C(C)N/C=C(/C#N)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C20H27N3O4/c1-6-27-17-8-7-13(4)9-16(17)14(5)22-11-15(10-21)19(24)23-18(12(2)3)20(25)26/h7-9,11-12,14,18,22H,6H2,1-5H3,(H,23,24)(H,25,26)/b15-11-
InChIKeyAGHCXMNIEBRJIR-PTNGSMBKSA-N
MW373.45 g/mol
LogP2.68
Rot. Bonds9

About 2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enoyl]amino]-3-methylbutanoic acid

2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 108845498) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID108845498
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCCOc1ccc(C)cc1C(C)N/C=C(/C#N)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C20H27N3O4/c1-6-27-17-8-7-13(4)9-16(17)14(5)22-11-15(10-21)19(24)23-18(12(2)3)20(25)26/h7-9,11-12,14,18,22H,6H2,1-5H3,(H,23,24)(H,25,26)/b15-11-
InChIKeyAGHCXMNIEBRJIR-PTNGSMBKSA-N
XLogP2.68
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.68
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

2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108847730
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(4-ethylphenyl)ethylamino]prop-2-enamide
CID 108847738
(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-N-(2-methylphenyl)prop-2-enamide
CID 108821355
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108847799
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-(2-methylanilino)prop-2-enamide
CID 108847665
(Z)-3-(2-amino-5-methylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847963
(Z)-2-cyano-3-(cyclopropylamino)-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847917
(Z)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]prop-2-enamide
CID 108847739
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enamide
CID 108835855
(Z)-3-(2-chloroanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847673
methyl 4-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]-3-oxoprop-1-enyl]amino]benzoate
CID 108847867
(Z)-3-(2-butan-2-ylanilino)-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847956

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enoyl]amino]-3-methylbutanoic acid (CID 108845498) is 2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enoyl]amino]-3-methylbutanoic acid is CCOc1ccc(C)cc1C(C)N/C=C(/C#N)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is AGHCXMNIEBRJIR-PTNGSMBKSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-6-27-17-8-7-13(4)9-16(17)14(5)22-11-15(10-21)19(24)23-18(12(2)3)20(25)26/h7-9,11-12,14,18,22H,6H2,1-5H3,(H,23,24)(H,25,26)/b15-11-.
What are the key properties of 2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enoyl]amino]-3-methylbutanoic acid?
2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 373.45 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-cyano-3-[1-(2-ethoxy-5-methylphenyl)ethylamino]prop-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 108845498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).