2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid

C30H24FNO4 — CID 167994831

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(-c2cccc(F)c2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H24FNO4/c31-22-7-5-6-21(17-22)20-14-12-19(13-15-20)16-28(29(33)34)32-30(35)36-18-27-25-10-3-1-8-23(25)24-9-2-4-11-26(24)27/h1-15,17,27-28H,16,18H2,(H,32,35)(H,33,34)
InChIKeyWBSUZOFWOYIFRD-UHFFFAOYSA-N
MW481.52 g/mol
LogP6.03
Rot. Bonds7

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid (PubChem CID 167994831) has the molecular formula C30H24FNO4 and a molecular weight of 481.52 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid
PubChem CID167994831
Molecular FormulaC30H24FNO4
Molecular Weight481.52 g/mol
Exact Mass481.17
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(-c2cccc(F)c2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H24FNO4/c31-22-7-5-6-21(17-22)20-14-12-19(13-15-20)16-28(29(33)34)32-30(35)36-18-27-25-10-3-1-8-23(25)24-9-2-4-11-26(24)27/h1-15,17,27-28H,16,18H2,(H,32,35)(H,33,34)
InChIKeyWBSUZOFWOYIFRD-UHFFFAOYSA-N
XLogP6.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.52
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-3-[4-(3,5-difluorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 168915558
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814
3-[4-(4-chlorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 68765379
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid
CID 177277599
CID 175564084
CID 175564084
3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 90457414
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid
CID 170881870
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[4-[(2-hydroxyacetyl)amino]phenyl]phenyl]propanoic acid
CID 172529810
(2R)-3-[4-(4-benzamidophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 137460121
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-3-phenylphenyl)propanoic acid
CID 53386994
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid (CID 167994831) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid is O=C(NC(Cc1ccc(-c2cccc(F)c2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid?
The InChIKey is WBSUZOFWOYIFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24FNO4/c31-22-7-5-6-21(17-22)20-14-12-19(13-15-20)16-28(29(33)34)32-30(35)36-18-27-25-10-3-1-8-23(25)24-9-2-4-11-26(24)27/h1-15,17,27-28H,16,18H2,(H,32,35)(H,33,34).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid has a molecular weight of 481.52 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid is sourced from PubChem (CID 167994831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).