2-amino-4,4-difluoro-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid

C38H41F2NO7 — CID 123995977

IUPAC2-amino-4,4-difluoro-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
SMILESNC(CC(F)(F)C1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(=O)O
InChIInChI=1S/C38H41F2NO7/c39-38(40,21-31(41)37(42)43)36-35(47-25-30-19-11-4-12-20-30)34(46-24-29-17-9-3-10-18-29)33(45-23-28-15-7-2-8-16-28)32(48-36)26-44-22-27-13-5-1-6-14-27/h1-20,31-36H,21-26,41H2,(H,42,43)
InChIKeyYNWFFLVEIQKFIV-UHFFFAOYSA-N
MW661.74 g/mol
LogP6.16
Rot. Bonds17

About 2-amino-4,4-difluoro-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid

2-amino-4,4-difluoro-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid (PubChem CID 123995977) has the molecular formula C38H41F2NO7 and a molecular weight of 661.74 g/mol. Its IUPAC name is 2-amino-4,4-difluoro-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid.

Molecular Properties

Compound Name2-amino-4,4-difluoro-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
PubChem CID123995977
Molecular FormulaC38H41F2NO7
Molecular Weight661.74 g/mol
Exact Mass661.29
IUPAC Name2-amino-4,4-difluoro-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
SMILESNC(CC(F)(F)C1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(=O)O
InChIInChI=1S/C38H41F2NO7/c39-38(40,21-31(41)37(42)43)36-35(47-25-30-19-11-4-12-20-30)34(46-24-29-17-9-3-10-18-29)33(45-23-28-15-7-2-8-16-28)32(48-36)26-44-22-27-13-5-1-6-14-27/h1-20,31-36H,21-26,41H2,(H,42,43)
InChIKeyYNWFFLVEIQKFIV-UHFFFAOYSA-N
XLogP6.16
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.74
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,4-difluoro-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid?
The IUPAC name of 2-amino-4,4-difluoro-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid (CID 123995977) is 2-amino-4,4-difluoro-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid.
What is the SMILES notation for 2-amino-4,4-difluoro-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid?
The canonical SMILES for 2-amino-4,4-difluoro-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid is NC(CC(F)(F)C1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-4,4-difluoro-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid?
The InChIKey is YNWFFLVEIQKFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F2NO7/c39-38(40,21-31(41)37(42)43)36-35(47-25-30-19-11-4-12-20-30)34(46-24-29-17-9-3-10-18-29)33(45-23-28-15-7-2-8-16-28)32(48-36)26-44-22-27-13-5-1-6-14-27/h1-20,31-36H,21-26,41H2,(H,42,43).
What are the key properties of 2-amino-4,4-difluoro-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid?
2-amino-4,4-difluoro-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid has a molecular weight of 661.74 g/mol, XLogP of 6.16, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,4-difluoro-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid is sourced from PubChem (CID 123995977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).