(2S)-2-(1,3-dioxoisoindol-2-yl)-2-[(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1,2-oxazolidin-5-yl]acetic acid

C18H18N2O8 — CID 22816565

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-2-[(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1,2-oxazolidin-5-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1O[C@H]([C@@H](C(=O)O)N2C(=O)c3ccccc3C2=O)CC1=O
InChIInChI=1S/C18H18N2O8/c1-18(2,3)27-17(26)20-12(21)8-11(28-20)13(16(24)25)19-14(22)9-6-4-5-7-10(9)15(19)23/h4-7,11,13H,8H2,1-3H3,(H,24,25)/t11-,13-/m0/s1
InChIKeyDOTXRLWGLKPOHG-AAEUAGOBSA-N
MW390.35 g/mol
LogP1.20
Rot. Bonds3

About (2S)-2-(1,3-dioxoisoindol-2-yl)-2-[(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1,2-oxazolidin-5-yl]acetic acid

(2S)-2-(1,3-dioxoisoindol-2-yl)-2-[(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1,2-oxazolidin-5-yl]acetic acid (PubChem CID 22816565) has the molecular formula C18H18N2O8 and a molecular weight of 390.35 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-2-[(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1,2-oxazolidin-5-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-2-[(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1,2-oxazolidin-5-yl]acetic acid
PubChem CID22816565
Molecular FormulaC18H18N2O8
Molecular Weight390.35 g/mol
Exact Mass390.11
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-2-[(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1,2-oxazolidin-5-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1O[C@H]([C@@H](C(=O)O)N2C(=O)c3ccccc3C2=O)CC1=O
InChIInChI=1S/C18H18N2O8/c1-18(2,3)27-17(26)20-12(21)8-11(28-20)13(16(24)25)19-14(22)9-6-4-5-7-10(9)15(19)23/h4-7,11,13H,8H2,1-3H3,(H,24,25)/t11-,13-/m0/s1
InChIKeyDOTXRLWGLKPOHG-AAEUAGOBSA-N
XLogP1.20
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-2-[(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1,2-oxazolidin-5-yl]acetic acid?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-2-[(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1,2-oxazolidin-5-yl]acetic acid (CID 22816565) is (2S)-2-(1,3-dioxoisoindol-2-yl)-2-[(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1,2-oxazolidin-5-yl]acetic acid.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-2-[(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1,2-oxazolidin-5-yl]acetic acid?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-2-[(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1,2-oxazolidin-5-yl]acetic acid is CC(C)(C)OC(=O)N1O[C@H]([C@@H](C(=O)O)N2C(=O)c3ccccc3C2=O)CC1=O.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-2-[(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1,2-oxazolidin-5-yl]acetic acid?
The InChIKey is DOTXRLWGLKPOHG-AAEUAGOBSA-N. The full InChI is InChI=1S/C18H18N2O8/c1-18(2,3)27-17(26)20-12(21)8-11(28-20)13(16(24)25)19-14(22)9-6-4-5-7-10(9)15(19)23/h4-7,11,13H,8H2,1-3H3,(H,24,25)/t11-,13-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-2-[(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1,2-oxazolidin-5-yl]acetic acid?
(2S)-2-(1,3-dioxoisoindol-2-yl)-2-[(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1,2-oxazolidin-5-yl]acetic acid has a molecular weight of 390.35 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-2-[(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-1,2-oxazolidin-5-yl]acetic acid is sourced from PubChem (CID 22816565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).