3-(5-bromo-2-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C24H19BrFNO4 — CID 22309357

IUPAC3-(5-bromo-2-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(Br)ccc1F
InChIInChI=1S/C24H19BrFNO4/c25-14-9-10-21(26)19(11-14)22(12-23(28)29)27-24(30)31-13-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-11,20,22H,12-13H2,(H,27,30)(H,28,29)
InChIKeyQJKRDMSQDVLAFG-UHFFFAOYSA-N
MW484.32 g/mol
LogP5.64
Rot. Bonds6

About 3-(5-bromo-2-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-(5-bromo-2-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 22309357) has the molecular formula C24H19BrFNO4 and a molecular weight of 484.32 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID22309357
Molecular FormulaC24H19BrFNO4
Molecular Weight484.32 g/mol
Exact Mass483.05
IUPAC Name3-(5-bromo-2-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(Br)ccc1F
InChIInChI=1S/C24H19BrFNO4/c25-14-9-10-21(26)19(11-14)22(12-23(28)29)27-24(30)31-13-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-11,20,22H,12-13H2,(H,27,30)(H,28,29)
InChIKeyQJKRDMSQDVLAFG-UHFFFAOYSA-N
XLogP5.64
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 ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(2,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840612
(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid
CID 103840616
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(5-fluoro-2-methylphenyl)propanoic acid
CID 103840527
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoic acid
CID 7023335
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoic acid
CID 22831633
(3S)-3-(4-chloro-3-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667934
3-(5-bromo-3-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 104861967
(3S)-3-(3,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 93493201
2-(5-bromo-2-hydroxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 165441428
3-(2,5-dimethylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667898
(3R)-3-(3,5-dibromo-2-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840625
2-(5-bromo-2-methylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)acetic acid
CID 165441004

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 22309357) is 3-(5-bromo-2-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1cc(Br)ccc1F.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is QJKRDMSQDVLAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrFNO4/c25-14-9-10-21(26)19(11-14)22(12-23(28)29)27-24(30)31-13-20-17-7-3-1-5-15(17)16-6-2-4-8-18(16)20/h1-11,20,22H,12-13H2,(H,27,30)(H,28,29).
What are the key properties of 3-(5-bromo-2-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(5-bromo-2-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 484.32 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 22309357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).