dibenzyl (2S)-2-(tritylamino)pentanedioate

C38H35NO4 — CID 14258582

IUPACdibenzyl (2S)-2-(tritylamino)pentanedioate
SMILESO=C(CC[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C38H35NO4/c40-36(42-28-30-16-6-1-7-17-30)27-26-35(37(41)43-29-31-18-8-2-9-19-31)39-38(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25,35,39H,26-29H2/t35-/m0/s1
InChIKeyMYOYJONPHLZEHD-DHUJRADRSA-N
MW569.70 g/mol
LogP7.20
Rot. Bonds13

About dibenzyl (2S)-2-(tritylamino)pentanedioate

dibenzyl (2S)-2-(tritylamino)pentanedioate (PubChem CID 14258582) has the molecular formula C38H35NO4 and a molecular weight of 569.70 g/mol. Its IUPAC name is dibenzyl (2S)-2-(tritylamino)pentanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-2-(tritylamino)pentanedioate
PubChem CID14258582
Molecular FormulaC38H35NO4
Molecular Weight569.70 g/mol
Exact Mass569.26
IUPAC Namedibenzyl (2S)-2-(tritylamino)pentanedioate
SMILESO=C(CC[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C38H35NO4/c40-36(42-28-30-16-6-1-7-17-30)27-26-35(37(41)43-29-31-18-8-2-9-19-31)39-38(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25,35,39H,26-29H2/t35-/m0/s1
InChIKeyMYOYJONPHLZEHD-DHUJRADRSA-N
XLogP7.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-(tritylamino)pentanedioate?
The IUPAC name of dibenzyl (2S)-2-(tritylamino)pentanedioate (CID 14258582) is dibenzyl (2S)-2-(tritylamino)pentanedioate.
What is the SMILES notation for dibenzyl (2S)-2-(tritylamino)pentanedioate?
The canonical SMILES for dibenzyl (2S)-2-(tritylamino)pentanedioate is O=C(CC[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-2-(tritylamino)pentanedioate?
The InChIKey is MYOYJONPHLZEHD-DHUJRADRSA-N. The full InChI is InChI=1S/C38H35NO4/c40-36(42-28-30-16-6-1-7-17-30)27-26-35(37(41)43-29-31-18-8-2-9-19-31)39-38(32-20-10-3-11-21-32,33-22-12-4-13-23-33)34-24-14-5-15-25-34/h1-25,35,39H,26-29H2/t35-/m0/s1.
What are the key properties of dibenzyl (2S)-2-(tritylamino)pentanedioate?
dibenzyl (2S)-2-(tritylamino)pentanedioate has a molecular weight of 569.70 g/mol, XLogP of 7.20, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-(tritylamino)pentanedioate is sourced from PubChem (CID 14258582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).