(2S)-2-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)-2-phenylacetic acid

C14H9N3O4 — CID 91691043

IUPAC(2S)-2-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)-2-phenylacetic acid
SMILESO=C(O)[C@H](c1ccccc1)N1C(=O)c2nccnc2C1=O
InChIInChI=1S/C14H9N3O4/c18-12-9-10(16-7-6-15-9)13(19)17(12)11(14(20)21)8-4-2-1-3-5-8/h1-7,11H,(H,20,21)/t11-/m0/s1
InChIKeyIHUIHFKBCYOUMW-NSHDSACASA-N
MW283.24 g/mol
LogP0.90
Rot. Bonds3

About (2S)-2-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)-2-phenylacetic acid

(2S)-2-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)-2-phenylacetic acid (PubChem CID 91691043) has the molecular formula C14H9N3O4 and a molecular weight of 283.24 g/mol. Its IUPAC name is (2S)-2-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)-2-phenylacetic acid
PubChem CID91691043
Molecular FormulaC14H9N3O4
Molecular Weight283.24 g/mol
Exact Mass283.06
IUPAC Name(2S)-2-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)-2-phenylacetic acid
SMILESO=C(O)[C@H](c1ccccc1)N1C(=O)c2nccnc2C1=O
InChIInChI=1S/C14H9N3O4/c18-12-9-10(16-7-6-15-9)13(19)17(12)11(14(20)21)8-4-2-1-3-5-8/h1-7,11H,(H,20,21)/t11-/m0/s1
InChIKeyIHUIHFKBCYOUMW-NSHDSACASA-N
XLogP0.90
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)-2-phenylacetic acid?
The IUPAC name of (2S)-2-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)-2-phenylacetic acid (CID 91691043) is (2S)-2-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)-2-phenylacetic acid?
The canonical SMILES for (2S)-2-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)-2-phenylacetic acid is O=C(O)[C@H](c1ccccc1)N1C(=O)c2nccnc2C1=O.
What is the InChIKey of (2S)-2-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)-2-phenylacetic acid?
The InChIKey is IHUIHFKBCYOUMW-NSHDSACASA-N. The full InChI is InChI=1S/C14H9N3O4/c18-12-9-10(16-7-6-15-9)13(19)17(12)11(14(20)21)8-4-2-1-3-5-8/h1-7,11H,(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-2-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)-2-phenylacetic acid?
(2S)-2-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)-2-phenylacetic acid has a molecular weight of 283.24 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)-2-phenylacetic acid is sourced from PubChem (CID 91691043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).