(2Z)-2-[[6-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-3-pyridinyl]methylidene]butanoic acid

C22H26N2O4 — CID 68956534

IUPAC(2Z)-2-[[6-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-3-pyridinyl]methylidene]butanoic acid
SMILESCC/C(=C/c1ccc(-c2cccc(NCC(=O)OC(C)(C)C)c2)nc1)C(=O)O
InChIInChI=1S/C22H26N2O4/c1-5-16(21(26)27)11-15-9-10-19(24-13-15)17-7-6-8-18(12-17)23-14-20(25)28-22(2,3)4/h6-13,23H,5,14H2,1-4H3,(H,26,27)/b16-11-
InChIKeyOBJUPQQYZIDXSU-WJDWOHSUSA-N
MW382.46 g/mol
LogP4.38
Rot. Bonds7

About (2Z)-2-[[6-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-3-pyridinyl]methylidene]butanoic acid

(2Z)-2-[[6-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-3-pyridinyl]methylidene]butanoic acid (PubChem CID 68956534) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2Z)-2-[[6-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-3-pyridinyl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2Z)-2-[[6-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-3-pyridinyl]methylidene]butanoic acid
PubChem CID68956534
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(2Z)-2-[[6-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-3-pyridinyl]methylidene]butanoic acid
SMILESCC/C(=C/c1ccc(-c2cccc(NCC(=O)OC(C)(C)C)c2)nc1)C(=O)O
InChIInChI=1S/C22H26N2O4/c1-5-16(21(26)27)11-15-9-10-19(24-13-15)17-7-6-8-18(12-17)23-14-20(25)28-22(2,3)4/h6-13,23H,5,14H2,1-4H3,(H,26,27)/b16-11-
InChIKeyOBJUPQQYZIDXSU-WJDWOHSUSA-N
XLogP4.38
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2Z)-2-[[6-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-3-pyridinyl]methylidene]butanoic acid with MolForge

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Related Compounds

(E)-6-[3-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]-6-pyridin-3-ylhex-5-enoic acid
CID 10741449
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CID 6444740
Pyridine, 4-(((alpha-methylphenethyl)amino)methyl)-, maleate (1:1)
CID 6444741
Butanone, 1-(2-benzoyl-1-pyrrolyl)-4-morpholino-, maleate
CID 6433610
Norpheniramine Maleate
CID 129318266
methyl (2R)-2-[[3-(3-methyl-2-pyridinyl)cyclohexyl]amino]propanoate
CID 121536359
methyl (Z)-3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 59496664
methyl (E)-3-[6-(2,3-difluorophenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
CID 67541205
Methyl 2-[(tert-butoxycarbonyl)amino]-3-[6-(2,3-difluorophenyl)pyridin-3-yl]acrylate
CID 67541207
[6-(4-Fluoro-phenyl)-pyridin-3-ylamino]-acetic acid tert-butyl ester
CID 68536722
(E)-2-(2-methylanilino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68785326
2-(2-Methylanilino)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enoic acid
CID 68785327

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[6-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-3-pyridinyl]methylidene]butanoic acid?
The IUPAC name of (2Z)-2-[[6-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-3-pyridinyl]methylidene]butanoic acid (CID 68956534) is (2Z)-2-[[6-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-3-pyridinyl]methylidene]butanoic acid.
What is the SMILES notation for (2Z)-2-[[6-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-3-pyridinyl]methylidene]butanoic acid?
The canonical SMILES for (2Z)-2-[[6-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-3-pyridinyl]methylidene]butanoic acid is CC/C(=C/c1ccc(-c2cccc(NCC(=O)OC(C)(C)C)c2)nc1)C(=O)O.
What is the InChIKey of (2Z)-2-[[6-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-3-pyridinyl]methylidene]butanoic acid?
The InChIKey is OBJUPQQYZIDXSU-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-5-16(21(26)27)11-15-9-10-19(24-13-15)17-7-6-8-18(12-17)23-14-20(25)28-22(2,3)4/h6-13,23H,5,14H2,1-4H3,(H,26,27)/b16-11-.
What are the key properties of (2Z)-2-[[6-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-3-pyridinyl]methylidene]butanoic acid?
(2Z)-2-[[6-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-3-pyridinyl]methylidene]butanoic acid has a molecular weight of 382.46 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[6-[3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]-3-pyridinyl]methylidene]butanoic acid is sourced from PubChem (CID 68956534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).