(Z)-4-(2,2-diphenylpentan-3-ylamino)-4-oxobut-2-enoic acid

C21H23NO3 — CID 102248922

IUPAC(Z)-4-(2,2-diphenylpentan-3-ylamino)-4-oxobut-2-enoic acid
SMILESCCC(NC(=O)/C=C\C(=O)O)C(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO3/c1-3-18(22-19(23)14-15-20(24)25)21(2,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-15,18H,3H2,1-2H3,(H,22,23)(H,24,25)/b15-14-
InChIKeyKNJZIOVUFDSHFX-PFONDFGASA-N
MW337.42 g/mol
LogP3.53
Rot. Bonds7

About (Z)-4-(2,2-diphenylpentan-3-ylamino)-4-oxobut-2-enoic acid

(Z)-4-(2,2-diphenylpentan-3-ylamino)-4-oxobut-2-enoic acid (PubChem CID 102248922) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (Z)-4-(2,2-diphenylpentan-3-ylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2,2-diphenylpentan-3-ylamino)-4-oxobut-2-enoic acid
PubChem CID102248922
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(Z)-4-(2,2-diphenylpentan-3-ylamino)-4-oxobut-2-enoic acid
SMILESCCC(NC(=O)/C=C\C(=O)O)C(C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO3/c1-3-18(22-19(23)14-15-20(24)25)21(2,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-15,18H,3H2,1-2H3,(H,22,23)(H,24,25)/b15-14-
InChIKeyKNJZIOVUFDSHFX-PFONDFGASA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-oxo-4-(1-phenylhexan-3-ylamino)but-2-enoic acid
CID 102248926
(E)-4-[1-(4-chlorophenyl)propylamino]-4-oxobut-2-enoic acid
CID 54867988
(Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 11687575
(4-hydroxy-4-phenylhexan-3-yl)carbamic acid
CID 20975817
(E)-4-[1-(2-methylphenyl)propan-2-ylamino]-4-oxobut-2-enoic acid
CID 54866883
(Z)-4-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 2218313
(E)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid
CID 102096307
(E)-4-[2-(butan-2-ylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17151177
(3,4-dimethyl-2-phenylhexan-2-yl)benzene
CID 154351099
1-(1-hydroxypropan-2-yl)-3-(2-methyl-2-phenylpentan-3-yl)urea
CID 111507058
(E)-4-[1-(2-bromophenyl)ethylamino]-4-oxobut-2-enoic acid
CID 43402242
(Z)-but-2-enedioic acid;1,2-diphenylpropan-2-amine
CID 70041111

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2,2-diphenylpentan-3-ylamino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(2,2-diphenylpentan-3-ylamino)-4-oxobut-2-enoic acid (CID 102248922) is (Z)-4-(2,2-diphenylpentan-3-ylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2,2-diphenylpentan-3-ylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2,2-diphenylpentan-3-ylamino)-4-oxobut-2-enoic acid is CCC(NC(=O)/C=C\C(=O)O)C(C)(c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-4-(2,2-diphenylpentan-3-ylamino)-4-oxobut-2-enoic acid?
The InChIKey is KNJZIOVUFDSHFX-PFONDFGASA-N. The full InChI is InChI=1S/C21H23NO3/c1-3-18(22-19(23)14-15-20(24)25)21(2,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-15,18H,3H2,1-2H3,(H,22,23)(H,24,25)/b15-14-.
What are the key properties of (Z)-4-(2,2-diphenylpentan-3-ylamino)-4-oxobut-2-enoic acid?
(Z)-4-(2,2-diphenylpentan-3-ylamino)-4-oxobut-2-enoic acid has a molecular weight of 337.42 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2,2-diphenylpentan-3-ylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 102248922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).