sodium (2S,3R)-2-(tritylamino)-3-trityloxybutanoate

C42H36NNaO3 — CID 134871948

IUPACsodium (2S,3R)-2-(tritylamino)-3-trityloxybutanoate
SMILESC[C@@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C42H37NO3.Na/c1-32(46-42(36-26-14-5-15-27-36,37-28-16-6-17-29-37)38-30-18-7-19-31-38)39(40(44)45)43-41(33-20-8-2-9-21-33,34-22-10-3-11-23-34)35-24-12-4-13-25-35;/h2-32,39,43H,1H3,(H,44,45);/q;+1/p-1/t32-,39+;/m1./s1
InChIKeyNZHNRHWQGJZYNE-QIJKDHMHSA-M
MW625.74 g/mol
LogP4.09
Rot. Bonds12

About sodium (2S,3R)-2-(tritylamino)-3-trityloxybutanoate

sodium (2S,3R)-2-(tritylamino)-3-trityloxybutanoate (PubChem CID 134871948) has the molecular formula C42H36NNaO3 and a molecular weight of 625.74 g/mol. Its IUPAC name is sodium (2S,3R)-2-(tritylamino)-3-trityloxybutanoate.

Molecular Properties

Compound Namesodium (2S,3R)-2-(tritylamino)-3-trityloxybutanoate
PubChem CID134871948
Molecular FormulaC42H36NNaO3
Molecular Weight625.74 g/mol
Exact Mass625.26
IUPAC Namesodium (2S,3R)-2-(tritylamino)-3-trityloxybutanoate
SMILESC[C@@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C42H37NO3.Na/c1-32(46-42(36-26-14-5-15-27-36,37-28-16-6-17-29-37)38-30-18-7-19-31-38)39(40(44)45)43-41(33-20-8-2-9-21-33,34-22-10-3-11-23-34)35-24-12-4-13-25-35;/h2-32,39,43H,1H3,(H,44,45);/q;+1/p-1/t32-,39+;/m1./s1
InChIKeyNZHNRHWQGJZYNE-QIJKDHMHSA-M
XLogP4.09
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.74
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 sodium (2S,3R)-2-(tritylamino)-3-trityloxybutanoate?
The IUPAC name of sodium (2S,3R)-2-(tritylamino)-3-trityloxybutanoate (CID 134871948) is sodium (2S,3R)-2-(tritylamino)-3-trityloxybutanoate.
What is the SMILES notation for sodium (2S,3R)-2-(tritylamino)-3-trityloxybutanoate?
The canonical SMILES for sodium (2S,3R)-2-(tritylamino)-3-trityloxybutanoate is C[C@@H](OC(c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,3R)-2-(tritylamino)-3-trityloxybutanoate?
The InChIKey is NZHNRHWQGJZYNE-QIJKDHMHSA-M. The full InChI is InChI=1S/C42H37NO3.Na/c1-32(46-42(36-26-14-5-15-27-36,37-28-16-6-17-29-37)38-30-18-7-19-31-38)39(40(44)45)43-41(33-20-8-2-9-21-33,34-22-10-3-11-23-34)35-24-12-4-13-25-35;/h2-32,39,43H,1H3,(H,44,45);/q;+1/p-1/t32-,39+;/m1./s1.
What are the key properties of sodium (2S,3R)-2-(tritylamino)-3-trityloxybutanoate?
sodium (2S,3R)-2-(tritylamino)-3-trityloxybutanoate has a molecular weight of 625.74 g/mol, XLogP of 4.09, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3R)-2-(tritylamino)-3-trityloxybutanoate is sourced from PubChem (CID 134871948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).