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

C27H25F2N3O5 — CID 67184339

IUPAC(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
SMILESCOc1ccc2nnn(CC[C@H](C(=O)O)[C@H](O)CCc3ccc(-c4ccc(F)c(F)c4)cc3)c(=O)c2c1
InChIInChI=1S/C27H25F2N3O5/c1-37-19-8-10-24-21(15-19)26(34)32(31-30-24)13-12-20(27(35)36)25(33)11-4-16-2-5-17(6-3-16)18-7-9-22(28)23(29)14-18/h2-3,5-10,14-15,20,25,33H,4,11-13H2,1H3,(H,35,36)/t20-,25+/m0/s1
InChIKeyJXEDXHSIJMKBOC-NBGIEHNGSA-N
MW509.51 g/mol
LogP3.83
Rot. Bonds10

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

(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (PubChem CID 67184339) has the molecular formula C27H25F2N3O5 and a molecular weight of 509.51 g/mol. Its IUPAC name is (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
PubChem CID67184339
Molecular FormulaC27H25F2N3O5
Molecular Weight509.51 g/mol
Exact Mass509.18
IUPAC Name(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
SMILESCOc1ccc2nnn(CC[C@H](C(=O)O)[C@H](O)CCc3ccc(-c4ccc(F)c(F)c4)cc3)c(=O)c2c1
InChIInChI=1S/C27H25F2N3O5/c1-37-19-8-10-24-21(15-19)26(34)32(31-30-24)13-12-20(27(35)36)25(33)11-4-16-2-5-17(6-3-16)18-7-9-22(28)23(29)14-18/h2-3,5-10,14-15,20,25,33H,4,11-13H2,1H3,(H,35,36)/t20-,25+/m0/s1
InChIKeyJXEDXHSIJMKBOC-NBGIEHNGSA-N
XLogP3.83
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The IUPAC name of (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (CID 67184339) is (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid is COc1ccc2nnn(CC[C@H](C(=O)O)[C@H](O)CCc3ccc(-c4ccc(F)c(F)c4)cc3)c(=O)c2c1.
What is the InChIKey of (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The InChIKey is JXEDXHSIJMKBOC-NBGIEHNGSA-N. The full InChI is InChI=1S/C27H25F2N3O5/c1-37-19-8-10-24-21(15-19)26(34)32(31-30-24)13-12-20(27(35)36)25(33)11-4-16-2-5-17(6-3-16)18-7-9-22(28)23(29)14-18/h2-3,5-10,14-15,20,25,33H,4,11-13H2,1H3,(H,35,36)/t20-,25+/m0/s1.
What are the key properties of (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid has a molecular weight of 509.51 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid is sourced from PubChem (CID 67184339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).