(3R)-3-(3,5-dibromo-2-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C23H18Br2N2O4 — CID 103840625

IUPAC(3R)-3-(3,5-dibromo-2-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ncc(Br)cc1Br
InChIInChI=1S/C23H18Br2N2O4/c24-13-9-19(25)22(26-11-13)20(10-21(28)29)27-23(30)31-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-9,11,18,20H,10,12H2,(H,27,30)(H,28,29)/t20-/m1/s1
InChIKeyWVOMOHLNMLTIMJ-HXUWFJFHSA-N
MW546.22 g/mol
LogP5.66
Rot. Bonds6

About (3R)-3-(3,5-dibromo-2-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(3R)-3-(3,5-dibromo-2-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 103840625) has the molecular formula C23H18Br2N2O4 and a molecular weight of 546.22 g/mol. Its IUPAC name is (3R)-3-(3,5-dibromo-2-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(3,5-dibromo-2-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID103840625
Molecular FormulaC23H18Br2N2O4
Molecular Weight546.22 g/mol
Exact Mass543.96
IUPAC Name(3R)-3-(3,5-dibromo-2-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ncc(Br)cc1Br
InChIInChI=1S/C23H18Br2N2O4/c24-13-9-19(25)22(26-11-13)20(10-21(28)29)27-23(30)31-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-9,11,18,20H,10,12H2,(H,27,30)(H,28,29)/t20-/m1/s1
InChIKeyWVOMOHLNMLTIMJ-HXUWFJFHSA-N
XLogP5.66
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.22
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-bromo-3-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 104861967
3-(5-bromo-2-fluorophenyl)-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-chloro-1,3-thiazol-2-yl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
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(3S)-3-(3,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
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(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxyphenyl)propanoic acid
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(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
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3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylimidazol-4-yl)propanoic acid
CID 103696681
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylphenyl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,5-dibromo-2-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (3R)-3-(3,5-dibromo-2-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 103840625) is (3R)-3-(3,5-dibromo-2-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (3R)-3-(3,5-dibromo-2-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (3R)-3-(3,5-dibromo-2-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ncc(Br)cc1Br.
What is the InChIKey of (3R)-3-(3,5-dibromo-2-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is WVOMOHLNMLTIMJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H18Br2N2O4/c24-13-9-19(25)22(26-11-13)20(10-21(28)29)27-23(30)31-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-9,11,18,20H,10,12H2,(H,27,30)(H,28,29)/t20-/m1/s1.
What are the key properties of (3R)-3-(3,5-dibromo-2-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(3R)-3-(3,5-dibromo-2-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 546.22 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,5-dibromo-2-pyridinyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 103840625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).