3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C26H23F2NO6 — CID 170882081

IUPAC3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCOc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccc1OC(F)F
InChIInChI=1S/C26H23F2NO6/c1-33-23-13-15(10-11-22(23)35-25(27)28)12-21(24(30)31)29-26(32)34-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-11,13,20-21,25H,12,14H2,1H3,(H,29,32)(H,30,31)
InChIKeyCWTDBYBEVVGKJX-UHFFFAOYSA-N
MW483.47 g/mol
LogP4.83
Rot. Bonds9

About 3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882081) has the molecular formula C26H23F2NO6 and a molecular weight of 483.47 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170882081
Molecular FormulaC26H23F2NO6
Molecular Weight483.47 g/mol
Exact Mass483.15
IUPAC Name3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCOc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccc1OC(F)F
InChIInChI=1S/C26H23F2NO6/c1-33-23-13-15(10-11-22(23)35-25(27)28)12-21(24(30)31)29-26(32)34-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-11,13,20-21,25H,12,14H2,1H3,(H,29,32)(H,30,31)
InChIKeyCWTDBYBEVVGKJX-UHFFFAOYSA-N
XLogP4.83
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 172894149
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 172894185
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoic acid
CID 170882468
3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 165368999
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]propanoic acid
CID 170882512
3-[2-(difluoromethoxy)naphthalen-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882978
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-3-[(2-methoxycarbonylphenoxy)methyl]phenyl]propanoic acid
CID 170882610
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 166490265
3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 90457414
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733
(2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 172894275
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 163405629

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882081) is 3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is COc1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is CWTDBYBEVVGKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2NO6/c1-33-23-13-15(10-11-22(23)35-25(27)28)12-21(24(30)31)29-26(32)34-14-20-18-8-4-2-6-16(18)17-7-3-5-9-19(17)20/h2-11,13,20-21,25H,12,14H2,1H3,(H,29,32)(H,30,31).
What are the key properties of 3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 483.47 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).