(2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid

C22H20N2O5 — CID 164673518

IUPAC(2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid
SMILESC[C@H]1CN([C@@H](Cc2ccccc2)C(=O)O)C(=O)[C@@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20N2O5/c1-13-12-23(17(22(28)29)11-14-7-3-2-4-8-14)21(27)18(13)24-19(25)15-9-5-6-10-16(15)20(24)26/h2-10,13,17-18H,11-12H2,1H3,(H,28,29)/t13-,17-,18+/m0/s1
InChIKeyONEYHHWHWDTEFJ-DOPJRALCSA-N
MW392.41 g/mol
LogP1.83
Rot. Bonds5

About (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid

(2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid (PubChem CID 164673518) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid
PubChem CID164673518
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name(2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid
SMILESC[C@H]1CN([C@@H](Cc2ccccc2)C(=O)O)C(=O)[C@@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20N2O5/c1-13-12-23(17(22(28)29)11-14-7-3-2-4-8-14)21(27)18(13)24-19(25)15-9-5-6-10-16(15)20(24)26/h2-10,13,17-18H,11-12H2,1H3,(H,28,29)/t13-,17-,18+/m0/s1
InChIKeyONEYHHWHWDTEFJ-DOPJRALCSA-N
XLogP1.83
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid (CID 164673518) is (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid is C[C@H]1CN([C@@H](Cc2ccccc2)C(=O)O)C(=O)[C@@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid?
The InChIKey is ONEYHHWHWDTEFJ-DOPJRALCSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-13-12-23(17(22(28)29)11-14-7-3-2-4-8-14)21(27)18(13)24-19(25)15-9-5-6-10-16(15)20(24)26/h2-10,13,17-18H,11-12H2,1H3,(H,28,29)/t13-,17-,18+/m0/s1.
What are the key properties of (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid?
(2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid has a molecular weight of 392.41 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-4-methyl-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 164673518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).