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

C26H24FN3O4 — CID 25009588

IUPAC(2S,3R)-5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
SMILESO=C(O)[C@@H](CCn1nnc2ccccc2c1=O)[C@H](O)CCc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H24FN3O4/c27-20-12-10-19(11-13-20)18-8-5-17(6-9-18)7-14-24(31)22(26(33)34)15-16-30-25(32)21-3-1-2-4-23(21)28-29-30/h1-6,8-13,22,24,31H,7,14-16H2,(H,33,34)/t22-,24+/m0/s1
InChIKeySSONUJWEONUVOA-LADGPHEKSA-N
MW461.49 g/mol
LogP3.68
Rot. Bonds9

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

(2S,3R)-5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (PubChem CID 25009588) has the molecular formula C26H24FN3O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is (2S,3R)-5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S,3R)-5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
PubChem CID25009588
Molecular FormulaC26H24FN3O4
Molecular Weight461.49 g/mol
Exact Mass461.18
IUPAC Name(2S,3R)-5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
SMILESO=C(O)[C@@H](CCn1nnc2ccccc2c1=O)[C@H](O)CCc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C26H24FN3O4/c27-20-12-10-19(11-13-20)18-8-5-17(6-9-18)7-14-24(31)22(26(33)34)15-16-30-25(32)21-3-1-2-4-23(21)28-29-30/h1-6,8-13,22,24,31H,7,14-16H2,(H,33,34)/t22-,24+/m0/s1
InChIKeySSONUJWEONUVOA-LADGPHEKSA-N
XLogP3.68
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-Hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
CID 11855189
5-[4-(4-Fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 11855731
(2S,3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 25008863
(2S)-2-[(S)-[4-[(4-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56651652
(2S)-2-[(S)-[4-[(2-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56652348
(2S)-2-[(S)-[4-[(3-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56652351
(2S)-2-[(S)-hydroxy-[4-[(2,3,4-trifluorobenzoyl)amino]phenyl]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56652691
(2S)-2-[(S)-[4-[(2,3-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56653021
(2S)-2-[(S)-[4-[(2,4-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56653023
(2S)-2-[(S)-[4-[(2,6-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56653024
(2S)-2-[(S)-[4-[(3,4-difluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56653385
(2S)-2-[(S)-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56653730

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The IUPAC name of (2S,3R)-5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (CID 25009588) is (2S,3R)-5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S,3R)-5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S,3R)-5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid is O=C(O)[C@@H](CCn1nnc2ccccc2c1=O)[C@H](O)CCc1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of (2S,3R)-5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The InChIKey is SSONUJWEONUVOA-LADGPHEKSA-N. The full InChI is InChI=1S/C26H24FN3O4/c27-20-12-10-19(11-13-20)18-8-5-17(6-9-18)7-14-24(31)22(26(33)34)15-16-30-25(32)21-3-1-2-4-23(21)28-29-30/h1-6,8-13,22,24,31H,7,14-16H2,(H,33,34)/t22-,24+/m0/s1.
What are the key properties of (2S,3R)-5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
(2S,3R)-5-[4-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid has a molecular weight of 461.49 g/mol, XLogP of 3.68, 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-(4-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid is sourced from PubChem (CID 25009588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).