(2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(4-methylphenyl)phenyl]pentanoic acid

C27H25F2N3O4 — CID 67181683

IUPAC(2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(4-methylphenyl)phenyl]pentanoic acid
SMILESCc1ccc(-c2ccc(CC[C@@H](O)[C@H](CCn3nnc4cc(F)c(F)cc4c3=O)C(=O)O)cc2)cc1
InChIInChI=1S/C27H25F2N3O4/c1-16-2-7-18(8-3-16)19-9-4-17(5-10-19)6-11-25(33)20(27(35)36)12-13-32-26(34)21-14-22(28)23(29)15-24(21)30-31-32/h2-5,7-10,14-15,20,25,33H,6,11-13H2,1H3,(H,35,36)/t20-,25+/m0/s1
InChIKeyKZWPFDJXUKJTNV-NBGIEHNGSA-N
MW493.51 g/mol
LogP4.13
Rot. Bonds9

About (2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(4-methylphenyl)phenyl]pentanoic acid

(2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(4-methylphenyl)phenyl]pentanoic acid (PubChem CID 67181683) has the molecular formula C27H25F2N3O4 and a molecular weight of 493.51 g/mol. Its IUPAC name is (2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(4-methylphenyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(4-methylphenyl)phenyl]pentanoic acid
PubChem CID67181683
Molecular FormulaC27H25F2N3O4
Molecular Weight493.51 g/mol
Exact Mass493.18
IUPAC Name(2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(4-methylphenyl)phenyl]pentanoic acid
SMILESCc1ccc(-c2ccc(CC[C@@H](O)[C@H](CCn3nnc4cc(F)c(F)cc4c3=O)C(=O)O)cc2)cc1
InChIInChI=1S/C27H25F2N3O4/c1-16-2-7-18(8-3-16)19-9-4-17(5-10-19)6-11-25(33)20(27(35)36)12-13-32-26(34)21-14-22(28)23(29)15-24(21)30-31-32/h2-5,7-10,14-15,20,25,33H,6,11-13H2,1H3,(H,35,36)/t20-,25+/m0/s1
InChIKeyKZWPFDJXUKJTNV-NBGIEHNGSA-N
XLogP4.13
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.51
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(4-methylphenyl)phenyl]pentanoic acid?
The IUPAC name of (2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(4-methylphenyl)phenyl]pentanoic acid (CID 67181683) is (2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(4-methylphenyl)phenyl]pentanoic acid.
What is the SMILES notation for (2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(4-methylphenyl)phenyl]pentanoic acid?
The canonical SMILES for (2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(4-methylphenyl)phenyl]pentanoic acid is Cc1ccc(-c2ccc(CC[C@@H](O)[C@H](CCn3nnc4cc(F)c(F)cc4c3=O)C(=O)O)cc2)cc1.
What is the InChIKey of (2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(4-methylphenyl)phenyl]pentanoic acid?
The InChIKey is KZWPFDJXUKJTNV-NBGIEHNGSA-N. The full InChI is InChI=1S/C27H25F2N3O4/c1-16-2-7-18(8-3-16)19-9-4-17(5-10-19)6-11-25(33)20(27(35)36)12-13-32-26(34)21-14-22(28)23(29)15-24(21)30-31-32/h2-5,7-10,14-15,20,25,33H,6,11-13H2,1H3,(H,35,36)/t20-,25+/m0/s1.
What are the key properties of (2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(4-methylphenyl)phenyl]pentanoic acid?
(2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(4-methylphenyl)phenyl]pentanoic acid has a molecular weight of 493.51 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(4-methylphenyl)phenyl]pentanoic acid is sourced from PubChem (CID 67181683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).