3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(2-phenylpropan-2-ylamino)ethyl]phenyl]propanoic acid

C20H23F2NO3 — CID 24958079

IUPAC3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(2-phenylpropan-2-ylamino)ethyl]phenyl]propanoic acid
SMILESCC(C)(NC[C@@H](O)c1cc(CCC(=O)O)cc(F)c1F)c1ccccc1
InChIInChI=1S/C20H23F2NO3/c1-20(2,14-6-4-3-5-7-14)23-12-17(24)15-10-13(8-9-18(25)26)11-16(21)19(15)22/h3-7,10-11,17,23-24H,8-9,12H2,1-2H3,(H,25,26)/t17-/m1/s1
InChIKeyMINYUJRKMWCKNW-QGZVFWFLSA-N
MW363.40 g/mol
LogP3.54
Rot. Bonds8

About 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(2-phenylpropan-2-ylamino)ethyl]phenyl]propanoic acid

3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(2-phenylpropan-2-ylamino)ethyl]phenyl]propanoic acid (PubChem CID 24958079) has the molecular formula C20H23F2NO3 and a molecular weight of 363.40 g/mol. Its IUPAC name is 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(2-phenylpropan-2-ylamino)ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(2-phenylpropan-2-ylamino)ethyl]phenyl]propanoic acid
PubChem CID24958079
Molecular FormulaC20H23F2NO3
Molecular Weight363.40 g/mol
Exact Mass363.16
IUPAC Name3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(2-phenylpropan-2-ylamino)ethyl]phenyl]propanoic acid
SMILESCC(C)(NC[C@@H](O)c1cc(CCC(=O)O)cc(F)c1F)c1ccccc1
InChIInChI=1S/C20H23F2NO3/c1-20(2,14-6-4-3-5-7-14)23-12-17(24)15-10-13(8-9-18(25)26)11-16(21)19(15)22/h3-7,10-11,17,23-24H,8-9,12H2,1-2H3,(H,25,26)/t17-/m1/s1
InChIKeyMINYUJRKMWCKNW-QGZVFWFLSA-N
XLogP3.54
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(2-phenylpropan-2-ylamino)ethyl]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

3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-6-phenylhexan-2-yl)amino]ethyl]phenyl]propanoic acid;hydrochloride
CID 57470586
3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]propanoic acid
CID 24957704
3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-1-thiophen-3-ylpropan-2-yl)amino]ethyl]phenyl]propanoic acid
CID 68795293
3,4-difluoro-5-[1-hydroxy-2-[(2-methyl-5-phenylpentan-2-yl)amino]ethyl]benzoic acid
CID 68794383
1-(2-fluorophenyl)-2-(3,4,5-trifluoroanilino)ethanol
CID 62810638
3-[3-(dimethylamino)-4,5-difluorophenyl]propanoic acid
CID 117114878
3-(3-bromo-4-fluoro-5-propan-2-ylphenyl)propanoic acid
CID 117466931
3-(3,4-difluoro-5-methoxycarbonylphenyl)propanoic acid
CID 117361881
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 68607763
[(2S,3R)-3-hydroxy-1-phenyl-4-(2-phenylpropan-2-ylamino)butan-2-yl]carbamic acid
CID 141047745
2-fluoro-3-(2-phenylpropan-2-ylamino)propane-1-sulfonic acid
CID 58691891
3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid
CID 117289030

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(2-phenylpropan-2-ylamino)ethyl]phenyl]propanoic acid?
The IUPAC name of 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(2-phenylpropan-2-ylamino)ethyl]phenyl]propanoic acid (CID 24958079) is 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(2-phenylpropan-2-ylamino)ethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(2-phenylpropan-2-ylamino)ethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(2-phenylpropan-2-ylamino)ethyl]phenyl]propanoic acid is CC(C)(NC[C@@H](O)c1cc(CCC(=O)O)cc(F)c1F)c1ccccc1.
What is the InChIKey of 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(2-phenylpropan-2-ylamino)ethyl]phenyl]propanoic acid?
The InChIKey is MINYUJRKMWCKNW-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23F2NO3/c1-20(2,14-6-4-3-5-7-14)23-12-17(24)15-10-13(8-9-18(25)26)11-16(21)19(15)22/h3-7,10-11,17,23-24H,8-9,12H2,1-2H3,(H,25,26)/t17-/m1/s1.
What are the key properties of 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(2-phenylpropan-2-ylamino)ethyl]phenyl]propanoic acid?
3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(2-phenylpropan-2-ylamino)ethyl]phenyl]propanoic acid has a molecular weight of 363.40 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-(2-phenylpropan-2-ylamino)ethyl]phenyl]propanoic acid is sourced from PubChem (CID 24958079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).