3-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C31H25F2NO5 — CID 174800117

IUPAC3-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1c(F)cc(OCc2ccccc2)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H25F2NO5/c32-27-14-20(38-17-19-8-2-1-3-9-19)15-28(33)25(27)16-29(30(35)36)34-31(37)39-18-26-23-12-6-4-10-21(23)22-11-5-7-13-24(22)26/h1-15,26,29H,16-18H2,(H,34,37)(H,35,36)
InChIKeyDZLNJPOZHMZNFI-UHFFFAOYSA-N
MW529.54 g/mol
LogP6.08
Rot. Bonds9

About 3-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 174800117) has the molecular formula C31H25F2NO5 and a molecular weight of 529.54 g/mol. Its IUPAC name is 3-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID174800117
Molecular FormulaC31H25F2NO5
Molecular Weight529.54 g/mol
Exact Mass529.17
IUPAC Name3-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1c(F)cc(OCc2ccccc2)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C31H25F2NO5/c32-27-14-20(38-17-19-8-2-1-3-9-19)15-28(33)25(27)16-29(30(35)36)34-31(37)39-18-26-23-12-6-4-10-21(23)22-11-5-7-13-24(22)26/h1-15,26,29H,16-18H2,(H,34,37)(H,35,36)
InChIKeyDZLNJPOZHMZNFI-UHFFFAOYSA-N
XLogP6.08
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882239
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid
CID 170881870
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoic acid
CID 170882474
3-(2,3-difluoro-6-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882190
3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 90457414
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 154725096
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-hydroxyphenyl)propanoic acid
CID 139211263
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 22309446
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 98071988
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-phenylmethoxy-1H-indol-3-yl)propanoic acid
CID 22309445
3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 165368999
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
CID 155889570

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 174800117) is 3-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1c(F)cc(OCc2ccccc2)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is DZLNJPOZHMZNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2NO5/c32-27-14-20(38-17-19-8-2-1-3-9-19)15-28(33)25(27)16-29(30(35)36)34-31(37)39-18-26-23-12-6-4-10-21(23)22-11-5-7-13-24(22)26/h1-15,26,29H,16-18H2,(H,34,37)(H,35,36).
What are the key properties of 3-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 529.54 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-4-phenylmethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 174800117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).