tert-butyl (5S)-5-amino-2-(1,3-dioxoisoindol-2-yl)-6-methoxyhex-3-enoate

C19H24N2O5 — CID 57205296

IUPACtert-butyl (5S)-5-amino-2-(1,3-dioxoisoindol-2-yl)-6-methoxyhex-3-enoate
SMILESCOC[C@@H](N)C=CC(C(=O)OC(C)(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H24N2O5/c1-19(2,3)26-18(24)15(10-9-12(20)11-25-4)21-16(22)13-7-5-6-8-14(13)17(21)23/h5-10,12,15H,11,20H2,1-4H3/t12-,15?/m0/s1
InChIKeyNOSALPXUAGENNG-SFVWDYPZSA-N
MW360.41 g/mol
LogP1.52
Rot. Bonds6

About tert-butyl (5S)-5-amino-2-(1,3-dioxoisoindol-2-yl)-6-methoxyhex-3-enoate

tert-butyl (5S)-5-amino-2-(1,3-dioxoisoindol-2-yl)-6-methoxyhex-3-enoate (PubChem CID 57205296) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is tert-butyl (5S)-5-amino-2-(1,3-dioxoisoindol-2-yl)-6-methoxyhex-3-enoate.

Molecular Properties

Compound Nametert-butyl (5S)-5-amino-2-(1,3-dioxoisoindol-2-yl)-6-methoxyhex-3-enoate
PubChem CID57205296
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Nametert-butyl (5S)-5-amino-2-(1,3-dioxoisoindol-2-yl)-6-methoxyhex-3-enoate
SMILESCOC[C@@H](N)C=CC(C(=O)OC(C)(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H24N2O5/c1-19(2,3)26-18(24)15(10-9-12(20)11-25-4)21-16(22)13-7-5-6-8-14(13)17(21)23/h5-10,12,15H,11,20H2,1-4H3/t12-,15?/m0/s1
InChIKeyNOSALPXUAGENNG-SFVWDYPZSA-N
XLogP1.52
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-amino-2-(1,3-dioxoisoindol-2-yl)-6-methoxyhex-3-enoate?
The IUPAC name of tert-butyl (5S)-5-amino-2-(1,3-dioxoisoindol-2-yl)-6-methoxyhex-3-enoate (CID 57205296) is tert-butyl (5S)-5-amino-2-(1,3-dioxoisoindol-2-yl)-6-methoxyhex-3-enoate.
What is the SMILES notation for tert-butyl (5S)-5-amino-2-(1,3-dioxoisoindol-2-yl)-6-methoxyhex-3-enoate?
The canonical SMILES for tert-butyl (5S)-5-amino-2-(1,3-dioxoisoindol-2-yl)-6-methoxyhex-3-enoate is COC[C@@H](N)C=CC(C(=O)OC(C)(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of tert-butyl (5S)-5-amino-2-(1,3-dioxoisoindol-2-yl)-6-methoxyhex-3-enoate?
The InChIKey is NOSALPXUAGENNG-SFVWDYPZSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-19(2,3)26-18(24)15(10-9-12(20)11-25-4)21-16(22)13-7-5-6-8-14(13)17(21)23/h5-10,12,15H,11,20H2,1-4H3/t12-,15?/m0/s1.
What are the key properties of tert-butyl (5S)-5-amino-2-(1,3-dioxoisoindol-2-yl)-6-methoxyhex-3-enoate?
tert-butyl (5S)-5-amino-2-(1,3-dioxoisoindol-2-yl)-6-methoxyhex-3-enoate has a molecular weight of 360.41 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-amino-2-(1,3-dioxoisoindol-2-yl)-6-methoxyhex-3-enoate is sourced from PubChem (CID 57205296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).