(2S)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-phenylpropanoic acid

C16H12N2O4 — CID 3236492

IUPAC(2S)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N1C(=O)c2ccncc2C1=O
InChIInChI=1S/C16H12N2O4/c19-14-11-6-7-17-9-12(11)15(20)18(14)13(16(21)22)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,21,22)/t13-/m0/s1
InChIKeyLAXHUVCMSXQXOF-ZDUSSCGKSA-N
MW296.28 g/mol
LogP1.37
Rot. Bonds4

About (2S)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-phenylpropanoic acid

(2S)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-phenylpropanoic acid (PubChem CID 3236492) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-phenylpropanoic acid
PubChem CID3236492
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name(2S)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N1C(=O)c2ccncc2C1=O
InChIInChI=1S/C16H12N2O4/c19-14-11-6-7-17-9-12(11)15(20)18(14)13(16(21)22)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,21,22)/t13-/m0/s1
InChIKeyLAXHUVCMSXQXOF-ZDUSSCGKSA-N
XLogP1.37
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Phenyl-1-(pyridine-3-carbonyl)pyrrolidin-2-one
CID 3071506
6-(2-oxo-2-phenylethyl)-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 852520
2-benzyl-1H-pyrrolo[3,4-c]pyridin-3-one
CID 6622480
1-(5-Benzoylamino-4-oxo-6-pyridin-3-yl-hexanoyl)-pyrrolidine-2-carboxylic acid
CID 44384993
Stk266458
CID 2961649
DU 1777
CID 3081108
2-{1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]pyridin-2-yl}acetic acid
CID 4076920
5-Phenyl-1-(pyridine-3-carbonyl)pyrrolidin-2-one
CID 2842640
1-{4-Carboxy-4-[(pyridine-3-carbonyl)-amino]-butyryl}-2,3-dihydro-1H-indole-2-carboxylic acid
CID 13937779
(2S)-3-phenyl-2-(pyridine-4-carbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 16129544
(S)-2-[((S)-1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-[4-(1,3-dioxo-1,3-dihydro-pyrrolo[3,4-c]pyridin-2-yl)-phenyl]-propionic acid
CID 44351897
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-[(pyridine-3-carbonylamino)methyl]phenyl]propanoic acid
CID 44376546

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-phenylpropanoic acid (CID 3236492) is (2S)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2ccncc2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-phenylpropanoic acid?
The InChIKey is LAXHUVCMSXQXOF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H12N2O4/c19-14-11-6-7-17-9-12(11)15(20)18(14)13(16(21)22)8-10-4-2-1-3-5-10/h1-7,9,13H,8H2,(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-phenylpropanoic acid?
(2S)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-phenylpropanoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 3236492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).