diethyl (2R,3S)-2-(dibenzylamino)-3-hydroxybutanedioate

C22H27NO5 — CID 134835678

IUPACdiethyl (2R,3S)-2-(dibenzylamino)-3-hydroxybutanedioate
SMILESCCOC(=O)[C@@H](O)[C@H](C(=O)OCC)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H27NO5/c1-3-27-21(25)19(20(24)22(26)28-4-2)23(15-17-11-7-5-8-12-17)16-18-13-9-6-10-14-18/h5-14,19-20,24H,3-4,15-16H2,1-2H3/t19-,20+/m1/s1
InChIKeyRVTOPLMTVOQZDC-UXHICEINSA-N
MW385.46 g/mol
LogP2.54
Rot. Bonds10

About diethyl (2R,3S)-2-(dibenzylamino)-3-hydroxybutanedioate

diethyl (2R,3S)-2-(dibenzylamino)-3-hydroxybutanedioate (PubChem CID 134835678) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is diethyl (2R,3S)-2-(dibenzylamino)-3-hydroxybutanedioate.

Molecular Properties

Compound Namediethyl (2R,3S)-2-(dibenzylamino)-3-hydroxybutanedioate
PubChem CID134835678
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Namediethyl (2R,3S)-2-(dibenzylamino)-3-hydroxybutanedioate
SMILESCCOC(=O)[C@@H](O)[C@H](C(=O)OCC)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H27NO5/c1-3-27-21(25)19(20(24)22(26)28-4-2)23(15-17-11-7-5-8-12-17)16-18-13-9-6-10-14-18/h5-14,19-20,24H,3-4,15-16H2,1-2H3/t19-,20+/m1/s1
InChIKeyRVTOPLMTVOQZDC-UXHICEINSA-N
XLogP2.54
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3S)-2-(dibenzylamino)-3-hydroxybutanedioate?
The IUPAC name of diethyl (2R,3S)-2-(dibenzylamino)-3-hydroxybutanedioate (CID 134835678) is diethyl (2R,3S)-2-(dibenzylamino)-3-hydroxybutanedioate.
What is the SMILES notation for diethyl (2R,3S)-2-(dibenzylamino)-3-hydroxybutanedioate?
The canonical SMILES for diethyl (2R,3S)-2-(dibenzylamino)-3-hydroxybutanedioate is CCOC(=O)[C@@H](O)[C@H](C(=O)OCC)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of diethyl (2R,3S)-2-(dibenzylamino)-3-hydroxybutanedioate?
The InChIKey is RVTOPLMTVOQZDC-UXHICEINSA-N. The full InChI is InChI=1S/C22H27NO5/c1-3-27-21(25)19(20(24)22(26)28-4-2)23(15-17-11-7-5-8-12-17)16-18-13-9-6-10-14-18/h5-14,19-20,24H,3-4,15-16H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of diethyl (2R,3S)-2-(dibenzylamino)-3-hydroxybutanedioate?
diethyl (2R,3S)-2-(dibenzylamino)-3-hydroxybutanedioate has a molecular weight of 385.46 g/mol, XLogP of 2.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3S)-2-(dibenzylamino)-3-hydroxybutanedioate is sourced from PubChem (CID 134835678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).