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

C26H22F3NO6 — CID 170882373

IUPAC2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid
SMILESCOc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(OC(F)(F)F)c1
InChIInChI=1S/C26H22F3NO6/c1-34-16-11-10-15(23(13-16)36-26(27,28)29)12-22(24(31)32)30-25(33)35-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-11,13,21-22H,12,14H2,1H3,(H,30,33)(H,31,32)
InChIKeyMQTSIYXMTLJHIS-UHFFFAOYSA-N
MW501.46 g/mol
LogP5.13
Rot. Bonds8

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

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 170882373) has the molecular formula C26H22F3NO6 and a molecular weight of 501.46 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID170882373
Molecular FormulaC26H22F3NO6
Molecular Weight501.46 g/mol
Exact Mass501.14
IUPAC Name2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid
SMILESCOc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(OC(F)(F)F)c1
InChIInChI=1S/C26H22F3NO6/c1-34-16-11-10-15(23(13-16)36-26(27,28)29)12-22(24(31)32)30-25(33)35-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-11,13,21-22H,12,14H2,1H3,(H,30,33)(H,31,32)
InChIKeyMQTSIYXMTLJHIS-UHFFFAOYSA-N
XLogP5.13
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.46
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733
3-[4-(dimethylamino)-2-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170881858
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-fluoro-3-(trifluoromethoxy)phenyl]propanoic acid
CID 170882362
3-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882371
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 155892767
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(7-methoxy-2-oxochromen-4-yl)propanoic acid
CID 11397585
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 155885837
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 166490265
3-(2,4-difluoro-3-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882353
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 103668010
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 129366768
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 172894185

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid (CID 170882373) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid is COc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(OC(F)(F)F)c1.
What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is MQTSIYXMTLJHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO6/c1-34-16-11-10-15(23(13-16)36-26(27,28)29)12-22(24(31)32)30-25(33)35-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-11,13,21-22H,12,14H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid?
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 501.46 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-methoxy-2-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 170882373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).