2-amino-3-[2,4-difluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methoxy-5-methylphenyl]propanoic acid

C14H13F8NO4 — CID 178095642

IUPAC2-amino-3-[2,4-difluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methoxy-5-methylphenyl]propanoic acid
SMILESCOc1c(F)c(C)c(C(O)(C(F)(F)F)C(F)(F)F)c(CC(N)C(=O)O)c1F
InChIInChI=1S/C14H13F8NO4/c1-4-7(12(26,13(17,18)19)14(20,21)22)5(3-6(23)11(24)25)9(16)10(27-2)8(4)15/h6,26H,3,23H2,1-2H3,(H,24,25)
InChIKeyMTUIDUCXCDSHBG-UHFFFAOYSA-N
MW411.25 g/mol
LogP2.55
Rot. Bonds5

About 2-amino-3-[2,4-difluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methoxy-5-methylphenyl]propanoic acid

2-amino-3-[2,4-difluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methoxy-5-methylphenyl]propanoic acid (PubChem CID 178095642) has the molecular formula C14H13F8NO4 and a molecular weight of 411.25 g/mol. Its IUPAC name is 2-amino-3-[2,4-difluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methoxy-5-methylphenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2,4-difluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methoxy-5-methylphenyl]propanoic acid
PubChem CID178095642
Molecular FormulaC14H13F8NO4
Molecular Weight411.25 g/mol
Exact Mass411.07
IUPAC Name2-amino-3-[2,4-difluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methoxy-5-methylphenyl]propanoic acid
SMILESCOc1c(F)c(C)c(C(O)(C(F)(F)F)C(F)(F)F)c(CC(N)C(=O)O)c1F
InChIInChI=1S/C14H13F8NO4/c1-4-7(12(26,13(17,18)19)14(20,21)22)5(3-6(23)11(24)25)9(16)10(27-2)8(4)15/h6,26H,3,23H2,1-2H3,(H,24,25)
InChIKeyMTUIDUCXCDSHBG-UHFFFAOYSA-N
XLogP2.55
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2,4-difluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methoxy-5-methylphenyl]propanoic acid?
The IUPAC name of 2-amino-3-[2,4-difluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methoxy-5-methylphenyl]propanoic acid (CID 178095642) is 2-amino-3-[2,4-difluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methoxy-5-methylphenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2,4-difluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methoxy-5-methylphenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[2,4-difluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methoxy-5-methylphenyl]propanoic acid is COc1c(F)c(C)c(C(O)(C(F)(F)F)C(F)(F)F)c(CC(N)C(=O)O)c1F.
What is the InChIKey of 2-amino-3-[2,4-difluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methoxy-5-methylphenyl]propanoic acid?
The InChIKey is MTUIDUCXCDSHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F8NO4/c1-4-7(12(26,13(17,18)19)14(20,21)22)5(3-6(23)11(24)25)9(16)10(27-2)8(4)15/h6,26H,3,23H2,1-2H3,(H,24,25).
What are the key properties of 2-amino-3-[2,4-difluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methoxy-5-methylphenyl]propanoic acid?
2-amino-3-[2,4-difluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methoxy-5-methylphenyl]propanoic acid has a molecular weight of 411.25 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2,4-difluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methoxy-5-methylphenyl]propanoic acid is sourced from PubChem (CID 178095642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).