3-[2-(difluoromethoxy)naphthalen-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C29H23F2NO5 — CID 170882978

IUPAC3-[2-(difluoromethoxy)naphthalen-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1c(OC(F)F)ccc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H23F2NO5/c30-28(31)37-26-14-13-17-7-1-2-8-18(17)23(26)15-25(27(33)34)32-29(35)36-16-24-21-11-5-3-9-19(21)20-10-4-6-12-22(20)24/h1-14,24-25,28H,15-16H2,(H,32,35)(H,33,34)
InChIKeyASHBHLSOJUERDI-UHFFFAOYSA-N
MW503.50 g/mol
LogP5.98
Rot. Bonds8

About 3-[2-(difluoromethoxy)naphthalen-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[2-(difluoromethoxy)naphthalen-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882978) has the molecular formula C29H23F2NO5 and a molecular weight of 503.50 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)naphthalen-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)naphthalen-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID170882978
Molecular FormulaC29H23F2NO5
Molecular Weight503.50 g/mol
Exact Mass503.15
IUPAC Name3-[2-(difluoromethoxy)naphthalen-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1c(OC(F)F)ccc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H23F2NO5/c30-28(31)37-26-14-13-17-7-1-2-8-18(17)23(26)15-25(27(33)34)32-29(35)36-16-24-21-11-5-3-9-19(21)20-10-4-6-12-22(20)24/h1-14,24-25,28H,15-16H2,(H,32,35)(H,33,34)
InChIKeyASHBHLSOJUERDI-UHFFFAOYSA-N
XLogP5.98
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-anthracen-9-yl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 4225821
3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882081
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(5-methoxycarbonylfuran-2-yl)methoxy]naphthalen-1-yl]propanoic acid
CID 170882574
3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 165368999
3-(2,3-difluoro-6-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882190
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxy-2,3,6-trimethylphenyl)propanoic acid
CID 170882954
3-(1,2-dimethylindol-3-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882411
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid
CID 155905592
3-(2,6-dichloro-3,4-dimethoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882305
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)naphthalen-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[2-(difluoromethoxy)naphthalen-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882978) is 3-[2-(difluoromethoxy)naphthalen-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[2-(difluoromethoxy)naphthalen-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[2-(difluoromethoxy)naphthalen-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1c(OC(F)F)ccc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[2-(difluoromethoxy)naphthalen-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is ASHBHLSOJUERDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2NO5/c30-28(31)37-26-14-13-17-7-1-2-8-18(17)23(26)15-25(27(33)34)32-29(35)36-16-24-21-11-5-3-9-19(21)20-10-4-6-12-22(20)24/h1-14,24-25,28H,15-16H2,(H,32,35)(H,33,34).
What are the key properties of 3-[2-(difluoromethoxy)naphthalen-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-[2-(difluoromethoxy)naphthalen-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 503.50 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)naphthalen-1-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).