(2S)-2-(3-methyl-4-oxophthalazin-1-yl)propanoic acid

C12H12N2O3 — CID 819376

IUPAC(2S)-2-(3-methyl-4-oxophthalazin-1-yl)propanoic acid
SMILESC[C@H](C(=O)O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C12H12N2O3/c1-7(12(16)17)10-8-5-3-4-6-9(8)11(15)14(2)13-10/h3-7H,1-2H3,(H,16,17)/t7-/m0/s1
InChIKeyLJHCOVCVTPGZNT-ZETCQYMHSA-N
MW232.24 g/mol
LogP1.12
Rot. Bonds2

About (2S)-2-(3-methyl-4-oxophthalazin-1-yl)propanoic acid

(2S)-2-(3-methyl-4-oxophthalazin-1-yl)propanoic acid (PubChem CID 819376) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is (2S)-2-(3-methyl-4-oxophthalazin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-methyl-4-oxophthalazin-1-yl)propanoic acid
PubChem CID819376
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name(2S)-2-(3-methyl-4-oxophthalazin-1-yl)propanoic acid
SMILESC[C@H](C(=O)O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C12H12N2O3/c1-7(12(16)17)10-8-5-3-4-6-9(8)11(15)14(2)13-10/h3-7H,1-2H3,(H,16,17)/t7-/m0/s1
InChIKeyLJHCOVCVTPGZNT-ZETCQYMHSA-N
XLogP1.12
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-cyclopentyl-4-oxophthalazin-1-yl)propanoic acid
CID 102538227
(2S)-2-(3-ethyl-4-oxophthalazin-1-yl)propanoate
CID 6944485
4-bromo-2-methylphthalazin-1-one
CID 50994048
3-methyl-4-oxo-N-(2-phenylpropyl)phthalazine-1-carboxamide
CID 17400170
2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 9301808
N-benzyl-3-methyl-4-oxo-N-propan-2-ylphthalazine-1-carboxamide
CID 18143283
4-ethyl-2-methylphthalazin-1-one
CID 58923354
6-methyl-8-propan-2-ylpyrido[2,3-d]pyridazin-5-one
CID 145029121
3-methyl-4-oxo-N-[(1R)-1-(4-phenylphenyl)ethyl]phthalazine-1-carboxamide
CID 7948827
N-[(1R)-1-(furan-2-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9481891
3-methyl-4-oxo-N-(2-propan-2-ylphenyl)phthalazine-1-carboxamide
CID 2678485
2-(14-oxo-11-thia-13,16,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,15-heptaen-15-yl)propanoic acid
CID 57371466

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methyl-4-oxophthalazin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(3-methyl-4-oxophthalazin-1-yl)propanoic acid (CID 819376) is (2S)-2-(3-methyl-4-oxophthalazin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(3-methyl-4-oxophthalazin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(3-methyl-4-oxophthalazin-1-yl)propanoic acid is C[C@H](C(=O)O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of (2S)-2-(3-methyl-4-oxophthalazin-1-yl)propanoic acid?
The InChIKey is LJHCOVCVTPGZNT-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-7(12(16)17)10-8-5-3-4-6-9(8)11(15)14(2)13-10/h3-7H,1-2H3,(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-(3-methyl-4-oxophthalazin-1-yl)propanoic acid?
(2S)-2-(3-methyl-4-oxophthalazin-1-yl)propanoic acid has a molecular weight of 232.24 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methyl-4-oxophthalazin-1-yl)propanoic acid is sourced from PubChem (CID 819376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).