(2S)-2-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-phenylpropanoic acid

C19H21NO4 — CID 932993

IUPAC(2S)-2-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-phenylpropanoic acid
SMILESCC1=C[C@@H](C)[C@H]2C(=O)N([C@@H](Cc3ccccc3)C(=O)O)C(=O)[C@H]2C1
InChIInChI=1S/C19H21NO4/c1-11-8-12(2)16-14(9-11)17(21)20(18(16)22)15(19(23)24)10-13-6-4-3-5-7-13/h3-8,12,14-16H,9-10H2,1-2H3,(H,23,24)/t12-,14+,15+,16-/m1/s1
InChIKeyROFIOFAMWLWFLJ-SYAUCNOPSA-N
MW327.38 g/mol
LogP2.27
Rot. Bonds4

About (2S)-2-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-phenylpropanoic acid

(2S)-2-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-phenylpropanoic acid (PubChem CID 932993) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2S)-2-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-phenylpropanoic acid
PubChem CID932993
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(2S)-2-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-phenylpropanoic acid
SMILESCC1=C[C@@H](C)[C@H]2C(=O)N([C@@H](Cc3ccccc3)C(=O)O)C(=O)[C@H]2C1
InChIInChI=1S/C19H21NO4/c1-11-8-12(2)16-14(9-11)17(21)20(18(16)22)15(19(23)24)10-13-6-4-3-5-7-13/h3-8,12,14-16H,9-10H2,1-2H3,(H,23,24)/t12-,14+,15+,16-/m1/s1
InChIKeyROFIOFAMWLWFLJ-SYAUCNOPSA-N
XLogP2.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-phenylpropanoic acid
CID 40734881
2-[(4S,7R)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-3-phenylpropanoic acid
CID 59351949
(2S)-2-[(1R,2R,6R,7R,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoic acid
CID 99941949
(2R)-2-[(1S,2R,6S,7S,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoic acid
CID 98066064
(2R)-2-[(1S,2S,6R,7R,8R,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoic acid
CID 92905136
2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-hydroxyphenyl)propanoic acid
CID 60792014
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenylpropanoyl chloride
CID 50877014
(2R)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(4,6-dimethylpyrimidin-2-yl)-3-phenylpropanamide
CID 2285252
2-[1-(2-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2912759
(3aS,7aS)-2-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 6582908
2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
CID 43446699
(3aS,4S,7aS)-4,6-dimethyl-2-[(1-methylpyridin-1-ium-3-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6952607

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-phenylpropanoic acid (CID 932993) is (2S)-2-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-phenylpropanoic acid is CC1=C[C@@H](C)[C@H]2C(=O)N([C@@H](Cc3ccccc3)C(=O)O)C(=O)[C@H]2C1.
What is the InChIKey of (2S)-2-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-phenylpropanoic acid?
The InChIKey is ROFIOFAMWLWFLJ-SYAUCNOPSA-N. The full InChI is InChI=1S/C19H21NO4/c1-11-8-12(2)16-14(9-11)17(21)20(18(16)22)15(19(23)24)10-13-6-4-3-5-7-13/h3-8,12,14-16H,9-10H2,1-2H3,(H,23,24)/t12-,14+,15+,16-/m1/s1.
What are the key properties of (2S)-2-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-phenylpropanoic acid?
(2S)-2-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-phenylpropanoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,4R,7aS)-4,6-dimethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-phenylpropanoic acid is sourced from PubChem (CID 932993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).