3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C24H19BrFNO4 — CID 103666231

IUPAC3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc(F)cc1Br)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H19BrFNO4/c25-21-12-15(26)10-9-14(21)11-22(23(28)29)27-24(30)31-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,12,20,22H,11,13H2,(H,27,30)(H,28,29)
InChIKeyPWTLRURSVFPMCA-UHFFFAOYSA-N
MW484.32 g/mol
LogP5.12
Rot. Bonds6

About 3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 103666231) has the molecular formula C24H19BrFNO4 and a molecular weight of 484.32 g/mol. Its IUPAC name is 3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID103666231
Molecular FormulaC24H19BrFNO4
Molecular Weight484.32 g/mol
Exact Mass483.05
IUPAC Name3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc(F)cc1Br)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H19BrFNO4/c25-21-12-15(26)10-9-14(21)11-22(23(28)29)27-24(30)31-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,12,20,22H,11,13H2,(H,27,30)(H,28,29)
InChIKeyPWTLRURSVFPMCA-UHFFFAOYSA-N
XLogP5.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.32
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-difluoro-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882115
3-(2,5-dibromophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882250
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-4-hydroxyphenyl)propanoic acid
CID 139211263
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 154725096
3-(3-bromo-2-hydroxy-5-propan-2-ylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882815
3-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882811
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxy-2-iodophenyl)propanoic acid
CID 139034401
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-fluoro-2-hydroxyphenyl)propanoic acid
CID 155889570
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(3-fluorophenyl)phenyl]propanoic acid
CID 167994831
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-morpholin-4-ylphenyl)propanoic acid
CID 170883114
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-iodophenyl)propanoic acid
CID 54759075
3-(2,4-difluoro-3-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882353

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 103666231) is 3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1ccc(F)cc1Br)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is PWTLRURSVFPMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrFNO4/c25-21-12-15(26)10-9-14(21)11-22(23(28)29)27-24(30)31-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,12,20,22H,11,13H2,(H,27,30)(H,28,29).
What are the key properties of 3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 484.32 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103666231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).