5-O-benzyl 1-O-tert-butyl (2S)-2-(benzhydrylideneamino)pentanedioate

C29H31NO4 — CID 11155331

IUPAC5-O-benzyl 1-O-tert-butyl (2S)-2-(benzhydrylideneamino)pentanedioate
SMILESCC(C)(C)OC(=O)[C@H](CCC(=O)OCc1ccccc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31NO4/c1-29(2,3)34-28(32)25(19-20-26(31)33-21-22-13-7-4-8-14-22)30-27(23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,25H,19-21H2,1-3H3/t25-/m0/s1
InChIKeyORLOYPBQBCYLKO-VWLOTQADSA-N
MW457.57 g/mol
LogP5.76
Rot. Bonds9

About 5-O-benzyl 1-O-tert-butyl (2S)-2-(benzhydrylideneamino)pentanedioate

5-O-benzyl 1-O-tert-butyl (2S)-2-(benzhydrylideneamino)pentanedioate (PubChem CID 11155331) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 5-O-benzyl 1-O-tert-butyl (2S)-2-(benzhydrylideneamino)pentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-tert-butyl (2S)-2-(benzhydrylideneamino)pentanedioate
PubChem CID11155331
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name5-O-benzyl 1-O-tert-butyl (2S)-2-(benzhydrylideneamino)pentanedioate
SMILESCC(C)(C)OC(=O)[C@H](CCC(=O)OCc1ccccc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H31NO4/c1-29(2,3)34-28(32)25(19-20-26(31)33-21-22-13-7-4-8-14-22)30-27(23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,25H,19-21H2,1-3H3/t25-/m0/s1
InChIKeyORLOYPBQBCYLKO-VWLOTQADSA-N
XLogP5.76
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-tert-butyl (2S)-2-(benzhydrylideneamino)pentanedioate?
The IUPAC name of 5-O-benzyl 1-O-tert-butyl (2S)-2-(benzhydrylideneamino)pentanedioate (CID 11155331) is 5-O-benzyl 1-O-tert-butyl (2S)-2-(benzhydrylideneamino)pentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-tert-butyl (2S)-2-(benzhydrylideneamino)pentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-tert-butyl (2S)-2-(benzhydrylideneamino)pentanedioate is CC(C)(C)OC(=O)[C@H](CCC(=O)OCc1ccccc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-O-benzyl 1-O-tert-butyl (2S)-2-(benzhydrylideneamino)pentanedioate?
The InChIKey is ORLOYPBQBCYLKO-VWLOTQADSA-N. The full InChI is InChI=1S/C29H31NO4/c1-29(2,3)34-28(32)25(19-20-26(31)33-21-22-13-7-4-8-14-22)30-27(23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,25H,19-21H2,1-3H3/t25-/m0/s1.
What are the key properties of 5-O-benzyl 1-O-tert-butyl (2S)-2-(benzhydrylideneamino)pentanedioate?
5-O-benzyl 1-O-tert-butyl (2S)-2-(benzhydrylideneamino)pentanedioate has a molecular weight of 457.57 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-tert-butyl (2S)-2-(benzhydrylideneamino)pentanedioate is sourced from PubChem (CID 11155331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).