(2S)-2-(1,3-dioxoisoindol-2-yl)-5-oxo-5-phenylmethoxypentanoic acid

C20H17NO6 — CID 11100670

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-5-oxo-5-phenylmethoxypentanoic acid
SMILESO=C(CC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O)OCc1ccccc1
InChIInChI=1S/C20H17NO6/c22-17(27-12-13-6-2-1-3-7-13)11-10-16(20(25)26)21-18(23)14-8-4-5-9-15(14)19(21)24/h1-9,16H,10-12H2,(H,25,26)/t16-/m0/s1
InChIKeyMQUZTINHMZQECR-INIZCTEOSA-N
MW367.36 g/mol
LogP2.26
Rot. Bonds7

About (2S)-2-(1,3-dioxoisoindol-2-yl)-5-oxo-5-phenylmethoxypentanoic acid

(2S)-2-(1,3-dioxoisoindol-2-yl)-5-oxo-5-phenylmethoxypentanoic acid (PubChem CID 11100670) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-5-oxo-5-phenylmethoxypentanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-5-oxo-5-phenylmethoxypentanoic acid
PubChem CID11100670
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-5-oxo-5-phenylmethoxypentanoic acid
SMILESO=C(CC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O)OCc1ccccc1
InChIInChI=1S/C20H17NO6/c22-17(27-12-13-6-2-1-3-7-13)11-10-16(20(25)26)21-18(23)14-8-4-5-9-15(14)19(21)24/h1-9,16H,10-12H2,(H,25,26)/t16-/m0/s1
InChIKeyMQUZTINHMZQECR-INIZCTEOSA-N
XLogP2.26
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1,3-dioxoisoindol-2-yl)-5-oxo-5-phenylmethoxypentanoic acid?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-5-oxo-5-phenylmethoxypentanoic acid (CID 11100670) is (2S)-2-(1,3-dioxoisoindol-2-yl)-5-oxo-5-phenylmethoxypentanoic acid.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-5-oxo-5-phenylmethoxypentanoic acid?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-5-oxo-5-phenylmethoxypentanoic acid is O=C(CC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-5-oxo-5-phenylmethoxypentanoic acid?
The InChIKey is MQUZTINHMZQECR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H17NO6/c22-17(27-12-13-6-2-1-3-7-13)11-10-16(20(25)26)21-18(23)14-8-4-5-9-15(14)19(21)24/h1-9,16H,10-12H2,(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-5-oxo-5-phenylmethoxypentanoic acid?
(2S)-2-(1,3-dioxoisoindol-2-yl)-5-oxo-5-phenylmethoxypentanoic acid has a molecular weight of 367.36 g/mol, XLogP of 2.26, 7 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)-5-oxo-5-phenylmethoxypentanoic acid is sourced from PubChem (CID 11100670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).