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

C26H23ClFN3O4 — CID 25008863

IUPAC(2S,3R)-5-[4-(4-chloro-3-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(Cl)c(F)c2)cc1
InChIInChI=1S/C26H23ClFN3O4/c27-21-11-10-18(15-22(21)28)17-8-5-16(6-9-17)7-12-24(32)20(26(34)35)13-14-31-25(33)19-3-1-2-4-23(19)29-30-31/h1-6,8-11,15,20,24,32H,7,12-14H2,(H,34,35)/t20-,24+/m0/s1
InChIKeyRKUVHBRUTXLBOM-GBXCKJPGSA-N
MW495.94 g/mol
LogP4.34
Rot. Bonds9

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

(2S,3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (PubChem CID 25008863) has the molecular formula C26H23ClFN3O4 and a molecular weight of 495.94 g/mol. Its IUPAC name is (2S,3R)-5-[4-(4-chloro-3-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-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
PubChem CID25008863
Molecular FormulaC26H23ClFN3O4
Molecular Weight495.94 g/mol
Exact Mass495.14
IUPAC Name(2S,3R)-5-[4-(4-chloro-3-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(Cl)c(F)c2)cc1
InChIInChI=1S/C26H23ClFN3O4/c27-21-11-10-18(15-22(21)28)17-8-5-16(6-9-17)7-12-24(32)20(26(34)35)13-14-31-25(33)19-3-1-2-4-23(19)29-30-31/h1-6,8-11,15,20,24,32H,7,12-14H2,(H,34,35)/t20-,24+/m0/s1
InChIKeyRKUVHBRUTXLBOM-GBXCKJPGSA-N
XLogP4.34
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[4-(4-chlorophenyl)phenyl]ethoxymethyl]-N-hydroxy-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 9805710
(1R,2S,5R)-2-[2-[4-(4-chlorophenyl)phenyl]ethylsulfanyl]-5-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 10929404
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-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 25009588
(2S)-2-[(S)-[4-[(3-chloro-4-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 56651655
5-[4-(3,4-Difluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 66671263
3-[4-Hydroxy-3-methyl-6-[4-[4-(trifluoromethyl)phenyl]phenyl]hexyl]-1,2,3-benzotriazin-4-one
CID 66671416
(2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66714987
2-[2-[4-(4-Chlorophenyl)phenyl]ethylsulfonyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66825219
2-[[4-(4-Chlorophenyl)phenyl]methoxy]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66825254
2-[[4-(4-Chlorophenyl)phenyl]methylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66825387

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-[4-(4-chloro-3-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-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (CID 25008863) is (2S,3R)-5-[4-(4-chloro-3-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-chloro-3-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-chloro-3-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(Cl)c(F)c2)cc1.
What is the InChIKey of (2S,3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The InChIKey is RKUVHBRUTXLBOM-GBXCKJPGSA-N. The full InChI is InChI=1S/C26H23ClFN3O4/c27-21-11-10-18(15-22(21)28)17-8-5-16(6-9-17)7-12-24(32)20(26(34)35)13-14-31-25(33)19-3-1-2-4-23(19)29-30-31/h1-6,8-11,15,20,24,32H,7,12-14H2,(H,34,35)/t20-,24+/m0/s1.
What are the key properties of (2S,3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
(2S,3R)-5-[4-(4-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid has a molecular weight of 495.94 g/mol, XLogP of 4.34, 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-chloro-3-fluorophenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid is sourced from PubChem (CID 25008863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).