2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid

C17H20ClN3O3 — CID 108845760

IUPAC2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)/C(C#N)=C\NCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C17H20ClN3O3/c1-11(2)15(17(23)24)21-16(22)13(9-19)10-20-8-7-12-3-5-14(18)6-4-12/h3-6,10-11,15,20H,7-8H2,1-2H3,(H,21,22)(H,23,24)/b13-10-
InChIKeyZXDYDFOGAJALQX-RAXLEYEMSA-N
MW349.82 g/mol
LogP2.10
Rot. Bonds8

About 2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid

2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 108845760) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID108845760
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)/C(C#N)=C\NCCc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C17H20ClN3O3/c1-11(2)15(17(23)24)21-16(22)13(9-19)10-20-8-7-12-3-5-14(18)6-4-12/h3-6,10-11,15,20H,7-8H2,1-2H3,(H,21,22)(H,23,24)/b13-10-
InChIKeyZXDYDFOGAJALQX-RAXLEYEMSA-N
XLogP2.10
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.10
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'}

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Related Compounds

(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108840220
2-[[(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]prop-2-enoyl]amino]propanoic acid
CID 108845013
2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]acetic acid
CID 108844268
(Z)-2-cyano-3-[2-(4-methylphenyl)ethylamino]-N-propan-2-ylprop-2-enamide
CID 108829807
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-[1-(2-ethoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 108847998
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108840217
2-[[(Z)-3-[(3-bromophenyl)methylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845747
(Z)-N-benzhydryl-2-cyano-3-(2-phenylethylamino)prop-2-enamide
CID 108840297
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 108821244
2-[[(Z)-2-cyano-3-(2,6-difluoroanilino)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845574
2-[[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]amino]-3-methylbutanoic acid
CID 108860727
2-[[(Z)-3-[(2-chloro-3-pyridinyl)amino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid
CID 108845559

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid (CID 108845760) is 2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)/C(C#N)=C\NCCc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is ZXDYDFOGAJALQX-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-11(2)15(17(23)24)21-16(22)13(9-19)10-20-8-7-12-3-5-14(18)6-4-12/h3-6,10-11,15,20H,7-8H2,1-2H3,(H,21,22)(H,23,24)/b13-10-.
What are the key properties of 2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid?
2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 349.82 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyanoprop-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 108845760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).