3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]-propan-2-ylamino]propanoic acid

C17H21N3O4 — CID 119207580

IUPAC3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)Cc1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C17H21N3O4/c1-11(2)20(9-8-16(22)23)15(21)10-14-12-6-4-5-7-13(12)17(24)19(3)18-14/h4-7,11H,8-10H2,1-3H3,(H,22,23)
InChIKeyHYGWYFXZSGXTEW-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.19
Rot. Bonds6

About 3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]-propan-2-ylamino]propanoic acid

3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]-propan-2-ylamino]propanoic acid (PubChem CID 119207580) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]-propan-2-ylamino]propanoic acid
PubChem CID119207580
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)Cc1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C17H21N3O4/c1-11(2)20(9-8-16(22)23)15(21)10-14-12-6-4-5-7-13(12)17(24)19(3)18-14/h4-7,11H,8-10H2,1-3H3,(H,22,23)
InChIKeyHYGWYFXZSGXTEW-UHFFFAOYSA-N
XLogP1.19
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]-propan-2-ylamino]propanoic acid (CID 119207580) is 3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)Cc1nn(C)c(=O)c2ccccc12.
What is the InChIKey of 3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]-propan-2-ylamino]propanoic acid?
The InChIKey is HYGWYFXZSGXTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-11(2)20(9-8-16(22)23)15(21)10-14-12-6-4-5-7-13(12)17(24)19(3)18-14/h4-7,11H,8-10H2,1-3H3,(H,22,23).
What are the key properties of 3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]-propan-2-ylamino]propanoic acid?
3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]-propan-2-ylamino]propanoic acid has a molecular weight of 331.37 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 119207580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).