2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid

C23H26F2N2O3 — CID 59031224

IUPAC2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid
SMILESC/C(=C\c1c(C)c(F)c(-c2ccc(NC(C)C)cc2)c(C)c1F)C(=O)NCC(=O)O
InChIInChI=1S/C23H26F2N2O3/c1-12(2)27-17-8-6-16(7-9-17)20-15(5)21(24)18(14(4)22(20)25)10-13(3)23(30)26-11-19(28)29/h6-10,12,27H,11H2,1-5H3,(H,26,30)(H,28,29)/b13-10+
InChIKeyGAMPFJGYQDBSAQ-JLHYYAGUSA-N
MW416.47 g/mol
LogP4.67
Rot. Bonds7

About 2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid

2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid (PubChem CID 59031224) has the molecular formula C23H26F2N2O3 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid
PubChem CID59031224
Molecular FormulaC23H26F2N2O3
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid
SMILESC/C(=C\c1c(C)c(F)c(-c2ccc(NC(C)C)cc2)c(C)c1F)C(=O)NCC(=O)O
InChIInChI=1S/C23H26F2N2O3/c1-12(2)27-17-8-6-16(7-9-17)20-15(5)21(24)18(14(4)22(20)25)10-13(3)23(30)26-11-19(28)29/h6-10,12,27H,11H2,1-5H3,(H,26,30)(H,28,29)/b13-10+
InChIKeyGAMPFJGYQDBSAQ-JLHYYAGUSA-N
XLogP4.67
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-cyano-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enamide
CID 59031378
3-[2,3,5,6-tetramethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]prop-2-ynoic acid
CID 59031301
(2E)-2-[[2,5-dimethoxy-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]methylidene]-N-propan-2-ylbutanamide
CID 59031269
(E)-3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-N-methoxy-2-methylprop-2-enamide
CID 59031214
3-[[(E)-3-[4-[4-(furan-2-ylmethylamino)phenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid
CID 59031355
(E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031254
(2R)-2-[[3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid
CID 91472211
3-[4-(propan-2-ylamino)phenyl]butanoic acid
CID 104503331
2,5-dimethoxy-3,6-dimethyl-N-propan-2-yl-4-[4-(propan-2-ylamino)phenyl]benzamide
CID 89317618
4-fluoro-N-propan-2-yl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-amine
CID 169440641
(2R)-2-[[(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid
CID 59031338
(E)-N-(benzenesulfonyl)-3-[4-[3-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methylprop-2-enamide
CID 59031309

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid (CID 59031224) is 2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid is C/C(=C\c1c(C)c(F)c(-c2ccc(NC(C)C)cc2)c(C)c1F)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid?
The InChIKey is GAMPFJGYQDBSAQ-JLHYYAGUSA-N. The full InChI is InChI=1S/C23H26F2N2O3/c1-12(2)27-17-8-6-16(7-9-17)20-15(5)21(24)18(14(4)22(20)25)10-13(3)23(30)26-11-19(28)29/h6-10,12,27H,11H2,1-5H3,(H,26,30)(H,28,29)/b13-10+.
What are the key properties of 2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid?
2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid has a molecular weight of 416.47 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[2,5-difluoro-3,6-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-methylprop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 59031224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).