3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(7-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid

C29H26F4N2O4 — CID 58136489

IUPAC3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(7-fluoro-3-oxo-1H-isoindol-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)cccc3C2=O)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/h2-9,11-12,14,17,26H,10,13,15-16H2,1H3,(H,34,38)(H,36,37)/t17-,26+/m0/s1
InChIKeyFLBNHNVFGLNFFO-MRDQGFSESA-N
MW542.53 g/mol
LogP5.92
Rot. Bonds9

About 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(7-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid

3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(7-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid (PubChem CID 58136489) 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-[(7-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(7-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid
PubChem CID58136489
Molecular FormulaC29H26F4N2O4
Molecular Weight542.53 g/mol
Exact Mass542.18
IUPAC Name3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(7-fluoro-3-oxo-1H-isoindol-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)cccc3C2=O)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/h2-9,11-12,14,17,26H,10,13,15-16H2,1H3,(H,34,38)(H,36,37)/t17-,26+/m0/s1
InChIKeyFLBNHNVFGLNFFO-MRDQGFSESA-N
XLogP5.92
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.53
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(7-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(7-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(7-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid (CID 58136489) is 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(7-fluoro-3-oxo-1H-isoindol-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-[(7-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(7-fluoro-3-oxo-1H-isoindol-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)cccc3C2=O)cc1)C(F)(F)F.
What is the InChIKey of 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(7-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid?
The InChIKey is FLBNHNVFGLNFFO-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/h2-9,11-12,14,17,26H,10,13,15-16H2,1H3,(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-[(7-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid?
3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(7-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid has a molecular weight of 542.53 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2R,3S)-4,4,4-trifluoro-2-[4-[(7-fluoro-3-oxo-1H-isoindol-2-yl)methyl]phenyl]-3-methylbutanoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 58136489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).