3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid

C29H26F4N2O4 — CID 123183113

IUPAC3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid
SMILESC[C@@H]([C@@H](C(=O)Nc1cccc(CCC(=O)O)c1)c1ccc(Cn2cc3c(F)cccc3c2O)cc1)C(F)(F)F
InChIInChI=1S/C29H26F4N2O4/c1-17(29(31,32)33)26(27(38)34-21-5-2-4-18(14-21)10-13-25(36)37)20-11-8-19(9-12-20)15-35-16-23-22(28(35)39)6-3-7-24(23)30/h2-9,11-12,14,16-17,26,39H,10,13,15H2,1H3,(H,34,38)(H,36,37)/t17-,26+/m0/s1
InChIKeyLHIVTPSUODIQGB-MRDQGFSESA-N
MW542.53 g/mol
LogP6.47
Rot. Bonds9

About 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid

3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid (PubChem CID 123183113) has the molecular formula C29H26F4N2O4 and a molecular weight of 542.53 g/mol. Its IUPAC name is 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid
PubChem CID123183113
Molecular FormulaC29H26F4N2O4
Molecular Weight542.53 g/mol
Exact Mass542.18
IUPAC Name3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid
SMILESC[C@@H]([C@@H](C(=O)Nc1cccc(CCC(=O)O)c1)c1ccc(Cn2cc3c(F)cccc3c2O)cc1)C(F)(F)F
InChIInChI=1S/C29H26F4N2O4/c1-17(29(31,32)33)26(27(38)34-21-5-2-4-18(14-21)10-13-25(36)37)20-11-8-19(9-12-20)15-35-16-23-22(28(35)39)6-3-7-24(23)30/h2-9,11-12,14,16-17,26,39H,10,13,15H2,1H3,(H,34,38)(H,36,37)/t17-,26+/m0/s1
InChIKeyLHIVTPSUODIQGB-MRDQGFSESA-N
XLogP6.47
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]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

Setin-1
CID 53303486
3-Phenyl-1-[4-[[4-(trifluoromethyl)benzoyl]amino]butyl]indole-6-carboxylic acid
CID 44539081
2,7-difluoro-9-[4-[4-(1-hydroxyisoindol-2-yl)piperidin-1-yl]but-2-enyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54031406
(5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-[2-(trifluoromethyl)phenyl]phenyl]imidazolidine-2,4-dione
CID 90769418
2-(2-fluorophenyl)-N-(3-hydroxy-2H-isoindol-5-yl)acetamide
CID 90789017
(5R)-5-[4-(2,4-difluorophenyl)phenyl]-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 90791387
(5R)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]imidazolidine-2,4-dione
CID 90816797
methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-(methylamino)propan-2-yl]phenyl]acetate
CID 90852704
methyl 2-[(6-fluoro-3-hydroxy-2H-isoindol-5-yl)amino]-2-[3-methyl-4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]phenyl]acetate
CID 90868061
2-[(2S,3S,5R)-3-azido-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-hydroxy-N,N-dipropylisoindole-5-carboxamide
CID 90934611
2-(4-fluorophenyl)-N-(3-hydroxy-2H-isoindol-5-yl)acetamide
CID 90954984
(5S)-5-[(6-fluoro-1-hydroxyisoindol-2-yl)methyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]imidazolidine-2,4-dione
CID 91043969

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid (CID 123183113) is 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid is C[C@@H]([C@@H](C(=O)Nc1cccc(CCC(=O)O)c1)c1ccc(Cn2cc3c(F)cccc3c2O)cc1)C(F)(F)F.
What is the InChIKey of 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid?
The InChIKey is LHIVTPSUODIQGB-MRDQGFSESA-N. The full InChI is InChI=1S/C29H26F4N2O4/c1-17(29(31,32)33)26(27(38)34-21-5-2-4-18(14-21)10-13-25(36)37)20-11-8-19(9-12-20)15-35-16-23-22(28(35)39)6-3-7-24(23)30/h2-9,11-12,14,16-17,26,39H,10,13,15H2,1H3,(H,34,38)(H,36,37)/t17-,26+/m0/s1.
What are the key properties of 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid?
3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid has a molecular weight of 542.53 g/mol, XLogP of 6.47, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 123183113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).