carbon dioxide;(2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(3-methylphenyl)propanoic acid

C20H17NO6 — CID 159324606

IUPACcarbon dioxide;(2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C[C@@](C)(C(=O)O)N2C(=O)c3ccccc3C2=O)c1.O=C=O
InChIInChI=1S/C19H17NO4.CO2/c1-12-6-5-7-13(10-12)11-19(2,18(23)24)20-16(21)14-8-3-4-9-15(14)17(20)22;2-1-3/h3-10H,11H2,1-2H3,(H,23,24);/t19-;/m0./s1
InChIKeyLEETXGWZRAPDPN-FYZYNONXSA-N
MW367.36 g/mol
LogP2.09
Rot. Bonds4

About carbon dioxide;(2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(3-methylphenyl)propanoic acid

carbon dioxide;(2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(3-methylphenyl)propanoic acid (PubChem CID 159324606) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is carbon dioxide;(2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Namecarbon dioxide;(2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(3-methylphenyl)propanoic acid
PubChem CID159324606
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Namecarbon dioxide;(2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(3-methylphenyl)propanoic acid
SMILESCc1cccc(C[C@@](C)(C(=O)O)N2C(=O)c3ccccc3C2=O)c1.O=C=O
InChIInChI=1S/C19H17NO4.CO2/c1-12-6-5-7-13(10-12)11-19(2,18(23)24)20-16(21)14-8-3-4-9-15(14)17(20)22;2-1-3/h3-10H,11H2,1-2H3,(H,23,24);/t19-;/m0./s1
InChIKeyLEETXGWZRAPDPN-FYZYNONXSA-N
XLogP2.09
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-methylpropanoic acid
CID 57007568
2-chloro-2-methyl-3-(3-methylphenyl)propanoic acid
CID 83639747
2-methyl-2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoic acid
CID 61263948
(3-methylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748100
(3-methylphenyl)methyl (2S)-5-(1,3-dioxoisoindol-2-yl)oxy-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 170379046
3-(1,3-dioxoisoindol-2-yl)-2,2,3-trimethylbutanoic acid
CID 65266462
2,2-dimethyl-4-(3-methylphenyl)butanoic acid
CID 69050886
(2R)-2-amino-2-methyl-3-(3-methylphenyl)propanamide
CID 101024424
2-[3-[(3-methylphenyl)methyl]phenyl]isoindole-1,3-dione
CID 164982744
carbon dioxide;1,3-xylene
CID 160806691
(2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenylpropanoic acid
CID 102370956
2-methyl-2-[[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 55068083

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(3-methylphenyl)propanoic acid?
The IUPAC name of carbon dioxide;(2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(3-methylphenyl)propanoic acid (CID 159324606) is carbon dioxide;(2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for carbon dioxide;(2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for carbon dioxide;(2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(3-methylphenyl)propanoic acid is Cc1cccc(C[C@@](C)(C(=O)O)N2C(=O)c3ccccc3C2=O)c1.O=C=O.
What is the InChIKey of carbon dioxide;(2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(3-methylphenyl)propanoic acid?
The InChIKey is LEETXGWZRAPDPN-FYZYNONXSA-N. The full InChI is InChI=1S/C19H17NO4.CO2/c1-12-6-5-7-13(10-12)11-19(2,18(23)24)20-16(21)14-8-3-4-9-15(14)17(20)22;2-1-3/h3-10H,11H2,1-2H3,(H,23,24);/t19-;/m0./s1.
What are the key properties of carbon dioxide;(2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(3-methylphenyl)propanoic acid?
carbon dioxide;(2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(3-methylphenyl)propanoic acid has a molecular weight of 367.36 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 159324606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).