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

C28H29N3O4 — CID 67183047

IUPAC(2S,3R)-5-[4-(4-ethylphenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
SMILESCCc1ccc(-c2ccc(CC[C@@H](O)[C@H](CCn3nnc4ccccc4c3=O)C(=O)O)cc2)cc1
InChIInChI=1S/C28H29N3O4/c1-2-19-7-12-21(13-8-19)22-14-9-20(10-15-22)11-16-26(32)24(28(34)35)17-18-31-27(33)23-5-3-4-6-25(23)29-30-31/h3-10,12-15,24,26,32H,2,11,16-18H2,1H3,(H,34,35)/t24-,26+/m0/s1
InChIKeyCEPPBXIYBFXGER-AZGAKELHSA-N
MW471.56 g/mol
LogP4.11
Rot. Bonds10

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

(2S,3R)-5-[4-(4-ethylphenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (PubChem CID 67183047) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is (2S,3R)-5-[4-(4-ethylphenyl)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-ethylphenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
PubChem CID67183047
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name(2S,3R)-5-[4-(4-ethylphenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
SMILESCCc1ccc(-c2ccc(CC[C@@H](O)[C@H](CCn3nnc4ccccc4c3=O)C(=O)O)cc2)cc1
InChIInChI=1S/C28H29N3O4/c1-2-19-7-12-21(13-8-19)22-14-9-20(10-15-22)11-16-26(32)24(28(34)35)17-18-31-27(33)23-5-3-4-6-25(23)29-30-31/h3-10,12-15,24,26,32H,2,11,16-18H2,1H3,(H,34,35)/t24-,26+/m0/s1
InChIKeyCEPPBXIYBFXGER-AZGAKELHSA-N
XLogP4.11
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 25009770
(2S,3R)-3-hydroxy-5-[4-(1-methylpyrazol-4-yl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 67182724
(2S,3R)-3-hydroxy-5-[4-(5-methyl-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 67182825
(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid
CID 67182987
(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
(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid
CID 67182247
(2S,3R)-2-[2-(5-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid
CID 68767737
(2S,3R)-5-[4-(2-chloro-3-pyridinyl)phenyl]-3-hydroxy-2-[2-(6-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
CID 87301060
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-5-[4-(5-methoxy-2-pyridinyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoyl]-1,3-thiazolidin-2-one
CID 67182218
2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66826574
2-[2-[4-(3,4-difluorophenyl)phenyl]ethylsulfonyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66826318
2-[2-(2,4-dioxo-1H-quinazolin-3-yl)ethyl]-3-hydroxy-5-[4-(6-methoxy-3-pyridinyl)phenyl]pentanoic acid
CID 68888732

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-[4-(4-ethylphenyl)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-ethylphenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (CID 67183047) is (2S,3R)-5-[4-(4-ethylphenyl)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-ethylphenyl)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-ethylphenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid is CCc1ccc(-c2ccc(CC[C@@H](O)[C@H](CCn3nnc4ccccc4c3=O)C(=O)O)cc2)cc1.
What is the InChIKey of (2S,3R)-5-[4-(4-ethylphenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The InChIKey is CEPPBXIYBFXGER-AZGAKELHSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-2-19-7-12-21(13-8-19)22-14-9-20(10-15-22)11-16-26(32)24(28(34)35)17-18-31-27(33)23-5-3-4-6-25(23)29-30-31/h3-10,12-15,24,26,32H,2,11,16-18H2,1H3,(H,34,35)/t24-,26+/m0/s1.
What are the key properties of (2S,3R)-5-[4-(4-ethylphenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
(2S,3R)-5-[4-(4-ethylphenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid has a molecular weight of 471.56 g/mol, XLogP of 4.11, 10 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-ethylphenyl)phenyl]-3-hydroxy-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid is sourced from PubChem (CID 67183047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).