[(2S)-1-amino-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxy-3-methylbenzoate

C20H18N2O6 — CID 7993739

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxy-3-methylbenzoate
SMILESCc1cc(CN2C(=O)c3ccccc3C2=O)cc(C(=O)O[C@@H](C)C(N)=O)c1O
InChIInChI=1S/C20H18N2O6/c1-10-7-12(8-15(16(10)23)20(27)28-11(2)17(21)24)9-22-18(25)13-5-3-4-6-14(13)19(22)26/h3-8,11,23H,9H2,1-2H3,(H2,21,24)/t11-/m0/s1
InChIKeyYMOLJJAJURXICV-NSHDSACASA-N
MW382.37 g/mol
LogP1.53
Rot. Bonds5

About [(2S)-1-amino-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxy-3-methylbenzoate

[(2S)-1-amino-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxy-3-methylbenzoate (PubChem CID 7993739) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxy-3-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxy-3-methylbenzoate
PubChem CID7993739
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxy-3-methylbenzoate
SMILESCc1cc(CN2C(=O)c3ccccc3C2=O)cc(C(=O)O[C@@H](C)C(N)=O)c1O
InChIInChI=1S/C20H18N2O6/c1-10-7-12(8-15(16(10)23)20(27)28-11(2)17(21)24)9-22-18(25)13-5-3-4-6-14(13)19(22)26/h3-8,11,23H,9H2,1-2H3,(H2,21,24)/t11-/m0/s1
InChIKeyYMOLJJAJURXICV-NSHDSACASA-N
XLogP1.53
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-1-amino-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxy-3-methylbenzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxy-3-methylbenzoate (CID 7993739) is [(2S)-1-amino-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxy-3-methylbenzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxy-3-methylbenzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxy-3-methylbenzoate is Cc1cc(CN2C(=O)c3ccccc3C2=O)cc(C(=O)O[C@@H](C)C(N)=O)c1O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxy-3-methylbenzoate?
The InChIKey is YMOLJJAJURXICV-NSHDSACASA-N. The full InChI is InChI=1S/C20H18N2O6/c1-10-7-12(8-15(16(10)23)20(27)28-11(2)17(21)24)9-22-18(25)13-5-3-4-6-14(13)19(22)26/h3-8,11,23H,9H2,1-2H3,(H2,21,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxy-3-methylbenzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxy-3-methylbenzoate has a molecular weight of 382.37 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxy-3-methylbenzoate is sourced from PubChem (CID 7993739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).