2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(2-fluorophenyl)furan-2-yl]propanoic acid

C28H22FNO5 — CID 170882549

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(2-fluorophenyl)furan-2-yl]propanoic acid
SMILESO=C(NC(Cc1ccc(-c2ccccc2F)o1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H22FNO5/c29-24-12-6-5-11-22(24)26-14-13-17(35-26)15-25(27(31)32)30-28(33)34-16-23-20-9-3-1-7-18(20)19-8-2-4-10-21(19)23/h1-14,23,25H,15-16H2,(H,30,33)(H,31,32)
InChIKeyYSKWMWGCGUALKS-UHFFFAOYSA-N
MW471.48 g/mol
LogP5.62
Rot. Bonds7

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(2-fluorophenyl)furan-2-yl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(2-fluorophenyl)furan-2-yl]propanoic acid (PubChem CID 170882549) has the molecular formula C28H22FNO5 and a molecular weight of 471.48 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(2-fluorophenyl)furan-2-yl]propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(2-fluorophenyl)furan-2-yl]propanoic acid
PubChem CID170882549
Molecular FormulaC28H22FNO5
Molecular Weight471.48 g/mol
Exact Mass471.15
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(2-fluorophenyl)furan-2-yl]propanoic acid
SMILESO=C(NC(Cc1ccc(-c2ccccc2F)o1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H22FNO5/c29-24-12-6-5-11-22(24)26-14-13-17(35-26)15-25(27(31)32)30-28(33)34-16-23-20-9-3-1-7-18(20)19-8-2-4-10-21(19)23/h1-14,23,25H,15-16H2,(H,30,33)(H,31,32)
InChIKeyYSKWMWGCGUALKS-UHFFFAOYSA-N
XLogP5.62
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(3-methylphenyl)furan-2-yl]propanoic acid
CID 170882669
3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882247
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-[(4-fluorophenoxy)methyl]furan-2-yl]propanoic acid
CID 170882541
3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882407
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
CID 155889570
3-(2,3-difluoro-6-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882190
3-[5-[(4-ethylphenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882543
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydrazinylpropanoic acid
CID 175987234
3-[5-[(3-chlorophenoxy)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882573
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 154725096
3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 90457414
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-hydroxyphenyl)propanoic acid
CID 139211263

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(2-fluorophenyl)furan-2-yl]propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(2-fluorophenyl)furan-2-yl]propanoic acid (CID 170882549) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(2-fluorophenyl)furan-2-yl]propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(2-fluorophenyl)furan-2-yl]propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(2-fluorophenyl)furan-2-yl]propanoic acid is O=C(NC(Cc1ccc(-c2ccccc2F)o1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(2-fluorophenyl)furan-2-yl]propanoic acid?
The InChIKey is YSKWMWGCGUALKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FNO5/c29-24-12-6-5-11-22(24)26-14-13-17(35-26)15-25(27(31)32)30-28(33)34-16-23-20-9-3-1-7-18(20)19-8-2-4-10-21(19)23/h1-14,23,25H,15-16H2,(H,30,33)(H,31,32).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(2-fluorophenyl)furan-2-yl]propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(2-fluorophenyl)furan-2-yl]propanoic acid has a molecular weight of 471.48 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[5-(2-fluorophenyl)furan-2-yl]propanoic acid is sourced from PubChem (CID 170882549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).