2-[(1R)-2-(4-carbamoylphenyl)-1-carboxyethyl]-1,3-dioxoisoindole-5-carboxylic acid

C19H14N2O7 — CID 16752649

IUPAC2-[(1R)-2-(4-carbamoylphenyl)-1-carboxyethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESNC(=O)c1ccc(C[C@H](C(=O)O)N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C19H14N2O7/c20-15(22)10-3-1-9(2-4-10)7-14(19(27)28)21-16(23)12-6-5-11(18(25)26)8-13(12)17(21)24/h1-6,8,14H,7H2,(H2,20,22)(H,25,26)(H,27,28)/t14-/m1/s1
InChIKeyRJBSTXFVZFQOGX-CQSZACIVSA-N
MW382.33 g/mol
LogP0.78
Rot. Bonds6

About 2-[(1R)-2-(4-carbamoylphenyl)-1-carboxyethyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[(1R)-2-(4-carbamoylphenyl)-1-carboxyethyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 16752649) has the molecular formula C19H14N2O7 and a molecular weight of 382.33 g/mol. Its IUPAC name is 2-[(1R)-2-(4-carbamoylphenyl)-1-carboxyethyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1R)-2-(4-carbamoylphenyl)-1-carboxyethyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID16752649
Molecular FormulaC19H14N2O7
Molecular Weight382.33 g/mol
Exact Mass382.08
IUPAC Name2-[(1R)-2-(4-carbamoylphenyl)-1-carboxyethyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESNC(=O)c1ccc(C[C@H](C(=O)O)N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIInChI=1S/C19H14N2O7/c20-15(22)10-3-1-9(2-4-10)7-14(19(27)28)21-16(23)12-6-5-11(18(25)26)8-13(12)17(21)24/h1-6,8,14H,7H2,(H2,20,22)(H,25,26)(H,27,28)/t14-/m1/s1
InChIKeyRJBSTXFVZFQOGX-CQSZACIVSA-N
XLogP0.78
TPSA155.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.33
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1-carboxy-2-(4-chlorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752631
2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 2376055
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 146201500
(2S)-2-[5-[2-[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]-3-phenylpropanoyl chloride
CID 102463375
2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 2191194
2-[(1R)-1-carboxylato-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylate
CID 7013168
2-[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752637
1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 82041242
1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide;propane
CID 145140796
2-(1-ethoxy-1-oxopropan-2-yl)-1,3-dioxoisoindole-5-carboxylic acid
CID 61498776
(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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-(4-carbamoylphenyl)-1-carboxyethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[(1R)-2-(4-carbamoylphenyl)-1-carboxyethyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 16752649) is 2-[(1R)-2-(4-carbamoylphenyl)-1-carboxyethyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[(1R)-2-(4-carbamoylphenyl)-1-carboxyethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[(1R)-2-(4-carbamoylphenyl)-1-carboxyethyl]-1,3-dioxoisoindole-5-carboxylic acid is NC(=O)c1ccc(C[C@H](C(=O)O)N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1.
What is the InChIKey of 2-[(1R)-2-(4-carbamoylphenyl)-1-carboxyethyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is RJBSTXFVZFQOGX-CQSZACIVSA-N. The full InChI is InChI=1S/C19H14N2O7/c20-15(22)10-3-1-9(2-4-10)7-14(19(27)28)21-16(23)12-6-5-11(18(25)26)8-13(12)17(21)24/h1-6,8,14H,7H2,(H2,20,22)(H,25,26)(H,27,28)/t14-/m1/s1.
What are the key properties of 2-[(1R)-2-(4-carbamoylphenyl)-1-carboxyethyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[(1R)-2-(4-carbamoylphenyl)-1-carboxyethyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 382.33 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-(4-carbamoylphenyl)-1-carboxyethyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 16752649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).