3-[[1-(3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid

C20H25N5O6 — CID 22976926

IUPAC3-[[1-(3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid
SMILESCC(N)(C(=O)O)C(=O)NC(CO)C(=O)N1CCC2=NNC(=O)C2(Cc2ccccc2)C1
InChIInChI=1S/C20H25N5O6/c1-19(21,18(30)31)16(28)22-13(10-26)15(27)25-8-7-14-20(11-25,17(29)24-23-14)9-12-5-3-2-4-6-12/h2-6,13,26H,7-11,21H2,1H3,(H,22,28)(H,24,29)(H,30,31)
InChIKeyFYRQXQZCLCSNFX-UHFFFAOYSA-N
MW431.45 g/mol
LogP-1.79
Rot. Bonds7

About 3-[[1-(3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid

3-[[1-(3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid (PubChem CID 22976926) has the molecular formula C20H25N5O6 and a molecular weight of 431.45 g/mol. Its IUPAC name is 3-[[1-(3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[1-(3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid
PubChem CID22976926
Molecular FormulaC20H25N5O6
Molecular Weight431.45 g/mol
Exact Mass431.18
IUPAC Name3-[[1-(3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid
SMILESCC(N)(C(=O)O)C(=O)NC(CO)C(=O)N1CCC2=NNC(=O)C2(Cc2ccccc2)C1
InChIInChI=1S/C20H25N5O6/c1-19(21,18(30)31)16(28)22-13(10-26)15(27)25-8-7-14-20(11-25,17(29)24-23-14)9-12-5-3-2-4-6-12/h2-6,13,26H,7-11,21H2,1H3,(H,22,28)(H,24,29)(H,30,31)
InChIKeyFYRQXQZCLCSNFX-UHFFFAOYSA-N
XLogP-1.79
TPSA174.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 5-1.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[[1-(3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[[1-(3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid (CID 22976926) is 3-[[1-(3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[[1-(3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[[1-(3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid is CC(N)(C(=O)O)C(=O)NC(CO)C(=O)N1CCC2=NNC(=O)C2(Cc2ccccc2)C1.
What is the InChIKey of 3-[[1-(3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid?
The InChIKey is FYRQXQZCLCSNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O6/c1-19(21,18(30)31)16(28)22-13(10-26)15(27)25-8-7-14-20(11-25,17(29)24-23-14)9-12-5-3-2-4-6-12/h2-6,13,26H,7-11,21H2,1H3,(H,22,28)(H,24,29)(H,30,31).
What are the key properties of 3-[[1-(3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid?
3-[[1-(3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid has a molecular weight of 431.45 g/mol, XLogP of -1.79, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3a-benzyl-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-3-hydroxy-1-oxopropan-2-yl]amino]-2-amino-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 22976926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).