(2S)-4-methylsulfanyl-2-[[3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazol-5-yl]amino]butanoic acid

C23H21N7O4S — CID 121362264

IUPAC(2S)-4-methylsulfanyl-2-[[3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazol-5-yl]amino]butanoic acid
SMILESCSCC[C@H](Nc1cc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)no1)C(=O)O
InChIInChI=1S/C23H21N7O4S/c1-35-11-9-17(23(31)32)25-19-12-18(29-34-19)21-27-26-20-15-7-2-3-8-16(15)22(28-30(20)21)33-13-14-6-4-5-10-24-14/h2-8,10,12,17,25H,9,11,13H2,1H3,(H,31,32)/t17-/m0/s1
InChIKeyPVURKNXDJHAJTP-KRWDZBQOSA-N
MW491.53 g/mol
LogP3.52
Rot. Bonds10

About (2S)-4-methylsulfanyl-2-[[3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazol-5-yl]amino]butanoic acid

(2S)-4-methylsulfanyl-2-[[3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazol-5-yl]amino]butanoic acid (PubChem CID 121362264) has the molecular formula C23H21N7O4S and a molecular weight of 491.53 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-[[3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazol-5-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-[[3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazol-5-yl]amino]butanoic acid
PubChem CID121362264
Molecular FormulaC23H21N7O4S
Molecular Weight491.53 g/mol
Exact Mass491.14
IUPAC Name(2S)-4-methylsulfanyl-2-[[3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazol-5-yl]amino]butanoic acid
SMILESCSCC[C@H](Nc1cc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)no1)C(=O)O
InChIInChI=1S/C23H21N7O4S/c1-35-11-9-17(23(31)32)25-19-12-18(29-34-19)21-27-26-20-15-7-2-3-8-16(15)22(28-30(20)21)33-13-14-6-4-5-10-24-14/h2-8,10,12,17,25H,9,11,13H2,1H3,(H,31,32)/t17-/m0/s1
InChIKeyPVURKNXDJHAJTP-KRWDZBQOSA-N
XLogP3.52
TPSA140.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2S)-4-methylsulfanyl-2-[[3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazol-5-yl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-[[3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazol-5-yl]amino]butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-[[3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazol-5-yl]amino]butanoic acid (CID 121362264) is (2S)-4-methylsulfanyl-2-[[3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazol-5-yl]amino]butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-[[3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazol-5-yl]amino]butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-[[3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazol-5-yl]amino]butanoic acid is CSCC[C@H](Nc1cc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)no1)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-[[3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazol-5-yl]amino]butanoic acid?
The InChIKey is PVURKNXDJHAJTP-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21N7O4S/c1-35-11-9-17(23(31)32)25-19-12-18(29-34-19)21-27-26-20-15-7-2-3-8-16(15)22(28-30(20)21)33-13-14-6-4-5-10-24-14/h2-8,10,12,17,25H,9,11,13H2,1H3,(H,31,32)/t17-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-[[3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazol-5-yl]amino]butanoic acid?
(2S)-4-methylsulfanyl-2-[[3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazol-5-yl]amino]butanoic acid has a molecular weight of 491.53 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-[[3-[6-(pyridin-2-ylmethoxy)-[1,2,4]triazolo[3,4-a]phthalazin-3-yl]-1,2-oxazol-5-yl]amino]butanoic acid is sourced from PubChem (CID 121362264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).