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

C22H27F2NO4 — CID 24957704

IUPAC3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]propanoic acid
SMILESCOc1ccc(CC(C)(C)NC[C@@H](O)c2cc(CCC(=O)O)cc(F)c2F)cc1
InChIInChI=1S/C22H27F2NO4/c1-22(2,12-14-4-7-16(29-3)8-5-14)25-13-19(26)17-10-15(6-9-20(27)28)11-18(23)21(17)24/h4-5,7-8,10-11,19,25-26H,6,9,12-13H2,1-3H3,(H,27,28)/t19-/m1/s1
InChIKeyABHHRRDIYULNET-LJQANCHMSA-N
MW407.46 g/mol
LogP3.63
Rot. Bonds10

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

3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]propanoic acid (PubChem CID 24957704) has the molecular formula C22H27F2NO4 and a molecular weight of 407.46 g/mol. Its IUPAC name is 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]propanoic acid
PubChem CID24957704
Molecular FormulaC22H27F2NO4
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Name3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]propanoic acid
SMILESCOc1ccc(CC(C)(C)NC[C@@H](O)c2cc(CCC(=O)O)cc(F)c2F)cc1
InChIInChI=1S/C22H27F2NO4/c1-22(2,12-14-4-7-16(29-3)8-5-14)25-13-19(26)17-10-15(6-9-20(27)28)11-18(23)21(17)24/h4-5,7-8,10-11,19,25-26H,6,9,12-13H2,1-3H3,(H,27,28)/t19-/m1/s1
InChIKeyABHHRRDIYULNET-LJQANCHMSA-N
XLogP3.63
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]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

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]propanoic acid?
The IUPAC name of 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]propanoic acid (CID 24957704) is 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]propanoic acid is COc1ccc(CC(C)(C)NC[C@@H](O)c2cc(CCC(=O)O)cc(F)c2F)cc1.
What is the InChIKey of 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]propanoic acid?
The InChIKey is ABHHRRDIYULNET-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27F2NO4/c1-22(2,12-14-4-7-16(29-3)8-5-14)25-13-19(26)17-10-15(6-9-20(27)28)11-18(23)21(17)24/h4-5,7-8,10-11,19,25-26H,6,9,12-13H2,1-3H3,(H,27,28)/t19-/m1/s1.
What are the key properties of 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]propanoic acid?
3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]propanoic acid has a molecular weight of 407.46 g/mol, XLogP of 3.63, 10 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-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 24957704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).