(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid

C19H15NO6 — CID 146201500

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
SMILESCOC(=O)c1ccc(C[C@@H](C(=O)O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H15NO6/c1-26-19(25)12-8-6-11(7-9-12)10-15(18(23)24)20-16(21)13-4-2-3-5-14(13)17(20)22/h2-9,15H,10H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyZYGQUEYBEHDIMH-HNNXBMFYSA-N
MW353.33 g/mol
LogP1.77
Rot. Bonds5

About (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid

(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid (PubChem CID 146201500) has the molecular formula C19H15NO6 and a molecular weight of 353.33 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
PubChem CID146201500
Molecular FormulaC19H15NO6
Molecular Weight353.33 g/mol
Exact Mass353.09
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
SMILESCOC(=O)c1ccc(C[C@@H](C(=O)O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C19H15NO6/c1-26-19(25)12-8-6-11(7-9-12)10-15(18(23)24)20-16(21)13-4-2-3-5-14(13)17(20)22/h2-9,15H,10H2,1H3,(H,23,24)/t15-/m0/s1
InChIKeyZYGQUEYBEHDIMH-HNNXBMFYSA-N
XLogP1.77
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.77
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

(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
methyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate
CID 8000624
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
methyl 3-[[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]oxyacetyl]amino]benzoate
CID 55936240
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
CID 146201481
methyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
CID 1112294
(2S)-2-[18-[(1S)-1-carboxy-2-phenylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3-phenylpropanoic acid
CID 102360376
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
2-bromo-3-(4-methoxycarbonylphenyl)propanoic acid
CID 150848084
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid
CID 102042590
2-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propanoic acid
CID 175668475
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)propanoic acid
CID 154723091

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid (CID 146201500) is (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid is COC(=O)c1ccc(C[C@@H](C(=O)O)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid?
The InChIKey is ZYGQUEYBEHDIMH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H15NO6/c1-26-19(25)12-8-6-11(7-9-12)10-15(18(23)24)20-16(21)13-4-2-3-5-14(13)17(20)22/h2-9,15H,10H2,1H3,(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid?
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid has a molecular weight of 353.33 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid is sourced from PubChem (CID 146201500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).