dibenzyl (2S,3S)-2-amino-3-phenylmethoxybutanedioate

C25H25NO5 — CID 134918256

IUPACdibenzyl (2S,3S)-2-amino-3-phenylmethoxybutanedioate
SMILESN[C@H](C(=O)OCc1ccccc1)[C@H](OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H25NO5/c26-22(24(27)30-17-20-12-6-2-7-13-20)23(29-16-19-10-4-1-5-11-19)25(28)31-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18,26H2/t22-,23-/m0/s1
InChIKeyZNHGQMLHUVYKDX-GOTSBHOMSA-N
MW419.48 g/mol
LogP3.39
Rot. Bonds10

About dibenzyl (2S,3S)-2-amino-3-phenylmethoxybutanedioate

dibenzyl (2S,3S)-2-amino-3-phenylmethoxybutanedioate (PubChem CID 134918256) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is dibenzyl (2S,3S)-2-amino-3-phenylmethoxybutanedioate.

Molecular Properties

Compound Namedibenzyl (2S,3S)-2-amino-3-phenylmethoxybutanedioate
PubChem CID134918256
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Namedibenzyl (2S,3S)-2-amino-3-phenylmethoxybutanedioate
SMILESN[C@H](C(=O)OCc1ccccc1)[C@H](OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H25NO5/c26-22(24(27)30-17-20-12-6-2-7-13-20)23(29-16-19-10-4-1-5-11-19)25(28)31-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18,26H2/t22-,23-/m0/s1
InChIKeyZNHGQMLHUVYKDX-GOTSBHOMSA-N
XLogP3.39
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S,3S)-2-amino-3-phenylmethoxybutanedioate?
The IUPAC name of dibenzyl (2S,3S)-2-amino-3-phenylmethoxybutanedioate (CID 134918256) is dibenzyl (2S,3S)-2-amino-3-phenylmethoxybutanedioate.
What is the SMILES notation for dibenzyl (2S,3S)-2-amino-3-phenylmethoxybutanedioate?
The canonical SMILES for dibenzyl (2S,3S)-2-amino-3-phenylmethoxybutanedioate is N[C@H](C(=O)OCc1ccccc1)[C@H](OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S,3S)-2-amino-3-phenylmethoxybutanedioate?
The InChIKey is ZNHGQMLHUVYKDX-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H25NO5/c26-22(24(27)30-17-20-12-6-2-7-13-20)23(29-16-19-10-4-1-5-11-19)25(28)31-18-21-14-8-3-9-15-21/h1-15,22-23H,16-18,26H2/t22-,23-/m0/s1.
What are the key properties of dibenzyl (2S,3S)-2-amino-3-phenylmethoxybutanedioate?
dibenzyl (2S,3S)-2-amino-3-phenylmethoxybutanedioate has a molecular weight of 419.48 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S,3S)-2-amino-3-phenylmethoxybutanedioate is sourced from PubChem (CID 134918256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).