3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-1-thiophen-3-ylpropan-2-yl)amino]ethyl]phenyl]propanoic acid

C19H23F2NO3S — CID 68795293

IUPAC3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-1-thiophen-3-ylpropan-2-yl)amino]ethyl]phenyl]propanoic acid
SMILESCC(C)(Cc1ccsc1)NC[C@@H](O)c1cc(CCC(=O)O)cc(F)c1F
InChIInChI=1S/C19H23F2NO3S/c1-19(2,9-13-5-6-26-11-13)22-10-16(23)14-7-12(3-4-17(24)25)8-15(20)18(14)21/h5-8,11,16,22-23H,3-4,9-10H2,1-2H3,(H,24,25)/t16-/m1/s1
InChIKeyIHKDRYHDHRJFMU-MRXNPFEDSA-N
MW383.46 g/mol
LogP3.69
Rot. Bonds9

About 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-1-thiophen-3-ylpropan-2-yl)amino]ethyl]phenyl]propanoic acid

3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-1-thiophen-3-ylpropan-2-yl)amino]ethyl]phenyl]propanoic acid (PubChem CID 68795293) has the molecular formula C19H23F2NO3S and a molecular weight of 383.46 g/mol. Its IUPAC name is 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-1-thiophen-3-ylpropan-2-yl)amino]ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-1-thiophen-3-ylpropan-2-yl)amino]ethyl]phenyl]propanoic acid
PubChem CID68795293
Molecular FormulaC19H23F2NO3S
Molecular Weight383.46 g/mol
Exact Mass383.14
IUPAC Name3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-1-thiophen-3-ylpropan-2-yl)amino]ethyl]phenyl]propanoic acid
SMILESCC(C)(Cc1ccsc1)NC[C@@H](O)c1cc(CCC(=O)O)cc(F)c1F
InChIInChI=1S/C19H23F2NO3S/c1-19(2,9-13-5-6-26-11-13)22-10-16(23)14-7-12(3-4-17(24)25)8-15(20)18(14)21/h5-8,11,16,22-23H,3-4,9-10H2,1-2H3,(H,24,25)/t16-/m1/s1
InChIKeyIHKDRYHDHRJFMU-MRXNPFEDSA-N
XLogP3.69
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-phenylpropan-2-ylamino)ethyl]phenyl]propanoic acid
CID 24958079
3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-6-phenylhexan-2-yl)amino]ethyl]phenyl]propanoic acid;hydrochloride
CID 57470586
3,4-difluoro-5-[1-hydroxy-2-[(2-methyl-5-phenylpentan-2-yl)amino]ethyl]benzoic acid
CID 68794383
3-[3-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]propanamide
CID 90891797
2,3-dimethyl-2-(thiophen-3-ylmethyl)butanoic acid
CID 83148678
3-[3-(dimethylamino)-4,5-difluorophenyl]propanoic acid
CID 117114878
3-[4-[3-ethyl-4-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 59162139
3-[3-[3-[[(2R)-2-hydroxy-3-[(2-methyl-5-thiophen-3-ylpentan-2-yl)amino]propyl]-methylsulfamoyl]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 59162152
3-(3-fluoro-4,5-dihydroxyphenyl)propanoic acid
CID 117289030
2-(3-thiophen-3-ylpropanoylamino)propanoic acid
CID 115731118
2,2,3-trimethyl-3-(2-thiophen-3-ylethylamino)butanoic acid
CID 65264366

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-1-thiophen-3-ylpropan-2-yl)amino]ethyl]phenyl]propanoic acid?
The IUPAC name of 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-1-thiophen-3-ylpropan-2-yl)amino]ethyl]phenyl]propanoic acid (CID 68795293) is 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-1-thiophen-3-ylpropan-2-yl)amino]ethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-1-thiophen-3-ylpropan-2-yl)amino]ethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-1-thiophen-3-ylpropan-2-yl)amino]ethyl]phenyl]propanoic acid is CC(C)(Cc1ccsc1)NC[C@@H](O)c1cc(CCC(=O)O)cc(F)c1F.
What is the InChIKey of 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-1-thiophen-3-ylpropan-2-yl)amino]ethyl]phenyl]propanoic acid?
The InChIKey is IHKDRYHDHRJFMU-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23F2NO3S/c1-19(2,9-13-5-6-26-11-13)22-10-16(23)14-7-12(3-4-17(24)25)8-15(20)18(14)21/h5-8,11,16,22-23H,3-4,9-10H2,1-2H3,(H,24,25)/t16-/m1/s1.
What are the key properties of 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-1-thiophen-3-ylpropan-2-yl)amino]ethyl]phenyl]propanoic acid?
3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-1-thiophen-3-ylpropan-2-yl)amino]ethyl]phenyl]propanoic acid has a molecular weight of 383.46 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[(2-methyl-1-thiophen-3-ylpropan-2-yl)amino]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 68795293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).