(2R)-2-[[2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]prop-2-enoyl]amino]propanoic acid

C23H26F2N2O5 — CID 90769494

IUPAC(2R)-2-[[2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]prop-2-enoyl]amino]propanoic acid
SMILESCOc1cc(-c2ccc(NC(C)C)cc2F)c(OC)cc1C=C(F)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C23H26F2N2O5/c1-12(2)26-15-6-7-16(18(24)10-15)17-11-20(31-4)14(9-21(17)32-5)8-19(25)22(28)27-13(3)23(29)30/h6-13,26H,1-5H3,(H,27,28)(H,29,30)/t13-/m1/s1
InChIKeyNYYYDLFDKHQJFD-CYBMUJFWSA-N
MW448.47 g/mol
LogP4.23
Rot. Bonds9

About (2R)-2-[[2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]prop-2-enoyl]amino]propanoic acid

(2R)-2-[[2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]prop-2-enoyl]amino]propanoic acid (PubChem CID 90769494) has the molecular formula C23H26F2N2O5 and a molecular weight of 448.47 g/mol. Its IUPAC name is (2R)-2-[[2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]prop-2-enoyl]amino]propanoic acid
PubChem CID90769494
Molecular FormulaC23H26F2N2O5
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC Name(2R)-2-[[2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]prop-2-enoyl]amino]propanoic acid
SMILESCOc1cc(-c2ccc(NC(C)C)cc2F)c(OC)cc1C=C(F)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C23H26F2N2O5/c1-12(2)26-15-6-7-16(18(24)10-15)17-11-20(31-4)14(9-21(17)32-5)8-19(25)22(28)27-13(3)23(29)30/h6-13,26H,1-5H3,(H,27,28)(H,29,30)/t13-/m1/s1
InChIKeyNYYYDLFDKHQJFD-CYBMUJFWSA-N
XLogP4.23
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-[[2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]prop-2-enoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[(E)-3-[4-(2,3-dihydro-1H-indol-5-yl)-2,5-dimethoxyphenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid
CID 71154840
(2R)-2-[[3-[2,5-dimethyl-4-[4-(propan-2-ylamino)phenyl]phenyl]-2-fluoroprop-2-enoyl]amino]propanoic acid
CID 91472211
(E)-2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]prop-2-enoic acid
CID 59031612
(E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
CID 59031254
2-(4-fluoro-3-methoxyanilino)-N-methylpropanamide
CID 114839350
(E)-N-cyclopropyl-3-[4-[2-fluoro-4-(furan-2-ylmethylamino)phenyl]-2,5-dimethoxyphenyl]-2-methylprop-2-enamide
CID 59031660
(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]propanoic acid
CID 81283790
(2R)-2-[[(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,3,5,6-tetramethylphenyl]-2-methylprop-2-enoyl]amino]propanoic acid
CID 59031338
(2R)-2-(3-chloro-4-methoxyanilino)propanoic acid
CID 7039116
2-(3-fluoro-4-methoxyanilino)-N-propan-2-ylacetamide
CID 43380838
7-[2-fluoro-4-(propan-2-ylamino)phenyl]-8-methyl-2-oxo-N-propan-2-yl-1H-quinoline-3-carboxamide
CID 118096586
N-[4-[4-[4-(dimethylamino)phenyl]-2,5-dimethoxyphenyl]-3-fluorophenyl]-2,2,2-trifluoroacetamide
CID 23539446

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]prop-2-enoyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]prop-2-enoyl]amino]propanoic acid (CID 90769494) is (2R)-2-[[2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]prop-2-enoyl]amino]propanoic acid is COc1cc(-c2ccc(NC(C)C)cc2F)c(OC)cc1C=C(F)C(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[[2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]prop-2-enoyl]amino]propanoic acid?
The InChIKey is NYYYDLFDKHQJFD-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H26F2N2O5/c1-12(2)26-15-6-7-16(18(24)10-15)17-11-20(31-4)14(9-21(17)32-5)8-19(25)22(28)27-13(3)23(29)30/h6-13,26H,1-5H3,(H,27,28)(H,29,30)/t13-/m1/s1.
What are the key properties of (2R)-2-[[2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]prop-2-enoyl]amino]propanoic acid?
(2R)-2-[[2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]prop-2-enoyl]amino]propanoic acid has a molecular weight of 448.47 g/mol, XLogP of 4.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-fluoro-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethoxyphenyl]prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 90769494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).