dimethyl (2S)-2-[[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]butanedioate

C17H20N2O7 — CID 42638687

IUPACdimethyl (2S)-2-[[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]butanedioate
SMILESCOC(=O)C[C@H](NCC(O)CN1C(=O)c2ccccc2C1=O)C(=O)OC
InChIInChI=1S/C17H20N2O7/c1-25-14(21)7-13(17(24)26-2)18-8-10(20)9-19-15(22)11-5-3-4-6-12(11)16(19)23/h3-6,10,13,18,20H,7-9H2,1-2H3/t10?,13-/m0/s1
InChIKeyHVLHDUCKAWSMCV-HQVZTVAUSA-N
MW364.35 g/mol
LogP-0.66
Rot. Bonds8

About dimethyl (2S)-2-[[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]butanedioate

dimethyl (2S)-2-[[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]butanedioate (PubChem CID 42638687) has the molecular formula C17H20N2O7 and a molecular weight of 364.35 g/mol. Its IUPAC name is dimethyl (2S)-2-[[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]butanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]butanedioate
PubChem CID42638687
Molecular FormulaC17H20N2O7
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Namedimethyl (2S)-2-[[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]butanedioate
SMILESCOC(=O)C[C@H](NCC(O)CN1C(=O)c2ccccc2C1=O)C(=O)OC
InChIInChI=1S/C17H20N2O7/c1-25-14(21)7-13(17(24)26-2)18-8-10(20)9-19-15(22)11-5-3-4-6-12(11)16(19)23/h3-6,10,13,18,20H,7-9H2,1-2H3/t10?,13-/m0/s1
InChIKeyHVLHDUCKAWSMCV-HQVZTVAUSA-N
XLogP-0.66
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]butanedioate?
The IUPAC name of dimethyl (2S)-2-[[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]butanedioate (CID 42638687) is dimethyl (2S)-2-[[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]butanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]butanedioate?
The canonical SMILES for dimethyl (2S)-2-[[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]butanedioate is COC(=O)C[C@H](NCC(O)CN1C(=O)c2ccccc2C1=O)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]butanedioate?
The InChIKey is HVLHDUCKAWSMCV-HQVZTVAUSA-N. The full InChI is InChI=1S/C17H20N2O7/c1-25-14(21)7-13(17(24)26-2)18-8-10(20)9-19-15(22)11-5-3-4-6-12(11)16(19)23/h3-6,10,13,18,20H,7-9H2,1-2H3/t10?,13-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]butanedioate?
dimethyl (2S)-2-[[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]butanedioate has a molecular weight of 364.35 g/mol, XLogP of -0.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropyl]amino]butanedioate is sourced from PubChem (CID 42638687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).