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

C27H27N3O5 — CID 25009770

IUPAC(2S,3S)-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
SMILESCOc1ccc(-c2ccc(CC[C@H](O)[C@H](CCn3nnc4ccccc4c3=O)C(=O)O)cc2)cc1
InChIInChI=1S/C27H27N3O5/c1-35-21-13-11-20(12-14-21)19-9-6-18(7-10-19)8-15-25(31)23(27(33)34)16-17-30-26(32)22-4-2-3-5-24(22)28-29-30/h2-7,9-14,23,25,31H,8,15-17H2,1H3,(H,33,34)/t23-,25-/m0/s1
InChIKeyGDTHBWZAZYJINU-ZCYQVOJMSA-N
MW473.53 g/mol
LogP3.55
Rot. Bonds10

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

(2S,3S)-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (PubChem CID 25009770) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
PubChem CID25009770
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name(2S,3S)-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid
SMILESCOc1ccc(-c2ccc(CC[C@H](O)[C@H](CCn3nnc4ccccc4c3=O)C(=O)O)cc2)cc1
InChIInChI=1S/C27H27N3O5/c1-35-21-13-11-20(12-14-21)19-9-6-18(7-10-19)8-15-25(31)23(27(33)34)16-17-30-26(32)22-4-2-3-5-24(22)28-29-30/h2-7,9-14,23,25,31H,8,15-17H2,1H3,(H,33,34)/t23-,25-/m0/s1
InChIKeyGDTHBWZAZYJINU-ZCYQVOJMSA-N
XLogP3.55
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The IUPAC name of (2S,3S)-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid (CID 25009770) is (2S,3S)-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The canonical SMILES for (2S,3S)-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid is COc1ccc(-c2ccc(CC[C@H](O)[C@H](CCn3nnc4ccccc4c3=O)C(=O)O)cc2)cc1.
What is the InChIKey of (2S,3S)-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
The InChIKey is GDTHBWZAZYJINU-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-35-21-13-11-20(12-14-21)19-9-6-18(7-10-19)8-15-25(31)23(27(33)34)16-17-30-26(32)22-4-2-3-5-24(22)28-29-30/h2-7,9-14,23,25,31H,8,15-17H2,1H3,(H,33,34)/t23-,25-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid?
(2S,3S)-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid has a molecular weight of 473.53 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-5-[4-(4-methoxyphenyl)phenyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]pentanoic acid is sourced from PubChem (CID 25009770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).