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

C27H25F2N3O4 — CID 67181483

IUPAC(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
SMILESCc1ccc2c(=O)n(CC[C@H](C(=O)O)[C@H](O)CCc3ccc(-c4ccc(F)c(F)c4)cc3)nnc2c1
InChIInChI=1S/C27H25F2N3O4/c1-16-2-9-20-24(14-16)30-31-32(26(20)34)13-12-21(27(35)36)25(33)11-5-17-3-6-18(7-4-17)19-8-10-22(28)23(29)15-19/h2-4,6-10,14-15,21,25,33H,5,11-13H2,1H3,(H,35,36)/t21-,25+/m0/s1
InChIKeyMXMMWLWLPKKXHL-SQJMNOBHSA-N
MW493.51 g/mol
LogP4.13
Rot. Bonds9

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

(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (PubChem CID 67181483) has the molecular formula C27H25F2N3O4 and a molecular weight of 493.51 g/mol. Its IUPAC name is (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(7-methyl-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-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
PubChem CID67181483
Molecular FormulaC27H25F2N3O4
Molecular Weight493.51 g/mol
Exact Mass493.18
IUPAC Name(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
SMILESCc1ccc2c(=O)n(CC[C@H](C(=O)O)[C@H](O)CCc3ccc(-c4ccc(F)c(F)c4)cc3)nnc2c1
InChIInChI=1S/C27H25F2N3O4/c1-16-2-9-20-24(14-16)30-31-32(26(20)34)13-12-21(27(35)36)25(33)11-5-17-3-6-18(7-4-17)19-8-10-22(28)23(29)15-19/h2-4,6-10,14-15,21,25,33H,5,11-13H2,1H3,(H,35,36)/t21-,25+/m0/s1
InChIKeyMXMMWLWLPKKXHL-SQJMNOBHSA-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)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(7-methyl-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-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (CID 67181483) is (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(7-methyl-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-(7-methyl-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-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid is Cc1ccc2c(=O)n(CC[C@H](C(=O)O)[C@H](O)CCc3ccc(-c4ccc(F)c(F)c4)cc3)nnc2c1.
What is the InChIKey of (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The InChIKey is MXMMWLWLPKKXHL-SQJMNOBHSA-N. The full InChI is InChI=1S/C27H25F2N3O4/c1-16-2-9-20-24(14-16)30-31-32(26(20)34)13-12-21(27(35)36)25(33)11-5-17-3-6-18(7-4-17)19-8-10-22(28)23(29)15-19/h2-4,6-10,14-15,21,25,33H,5,11-13H2,1H3,(H,35,36)/t21-,25+/m0/s1.
What are the key properties of (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]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)-5-[4-(3,4-difluorophenyl)phenyl]-3-hydroxy-2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid is sourced from PubChem (CID 67181483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).