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

C23H19BrN2O4 — CID 104861967

IUPAC3-(5-bromo-3-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1cncc(Br)c1
InChIInChI=1S/C23H19BrN2O4/c24-15-9-14(11-25-12-15)21(10-22(27)28)26-23(29)30-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-9,11-12,20-21H,10,13H2,(H,26,29)(H,27,28)
InChIKeyCGMDVXSMGFPBMD-UHFFFAOYSA-N
MW467.32 g/mol
LogP4.90
Rot. Bonds6

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

3-(5-bromo-3-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 104861967) has the molecular formula C23H19BrN2O4 and a molecular weight of 467.32 g/mol. Its IUPAC name is 3-(5-bromo-3-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-bromo-3-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID104861967
Molecular FormulaC23H19BrN2O4
Molecular Weight467.32 g/mol
Exact Mass466.05
IUPAC Name3-(5-bromo-3-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1cncc(Br)c1
InChIInChI=1S/C23H19BrN2O4/c24-15-9-14(11-25-12-15)21(10-22(27)28)26-23(29)30-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-9,11-12,20-21H,10,13H2,(H,26,29)(H,27,28)
InChIKeyCGMDVXSMGFPBMD-UHFFFAOYSA-N
XLogP4.90
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(3,5-dibromo-2-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840625
(3S)-3-(3,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 93493201
(3S)-3-[4-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840536
3-[3-(difluoromethyl)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
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3-(3,5-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 22309351
3-(5-bromo-2-fluorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 22309357
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoic acid
CID 7023343
(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103667855
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-thiophen-3-ylpropanoic acid
CID 24902260
(3S)-3-(4-cyanophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7023397
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoic acid
CID 103696681
(3R)-3-(3-chloro-4-methylphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(5-bromo-3-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 104861967) is 3-(5-bromo-3-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(5-bromo-3-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(5-bromo-3-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1cncc(Br)c1.
What is the InChIKey of 3-(5-bromo-3-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is CGMDVXSMGFPBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O4/c24-15-9-14(11-25-12-15)21(10-22(27)28)26-23(29)30-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-9,11-12,20-21H,10,13H2,(H,26,29)(H,27,28).
What are the key properties of 3-(5-bromo-3-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
3-(5-bromo-3-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 467.32 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 104861967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).