4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-(3-hydroxypropyl)butanedioate

C32H39NO5 — CID 10962356

IUPAC4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-(3-hydroxypropyl)butanedioate
SMILESCC(C)(C)OC(=O)[C@@H](CCCO)[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H39NO5/c1-32(2,3)38-30(35)28(20-13-21-34)29(31(36)37-24-27-18-11-6-12-19-27)33(22-25-14-7-4-8-15-25)23-26-16-9-5-10-17-26/h4-12,14-19,28-29,34H,13,20-24H2,1-3H3/t28-,29-/m0/s1
InChIKeyYTFUDMLMTBODFC-VMPREFPWSA-N
MW517.67 g/mol
LogP5.53
Rot. Bonds13

About 4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-(3-hydroxypropyl)butanedioate

4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-(3-hydroxypropyl)butanedioate (PubChem CID 10962356) has the molecular formula C32H39NO5 and a molecular weight of 517.67 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-(3-hydroxypropyl)butanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-(3-hydroxypropyl)butanedioate
PubChem CID10962356
Molecular FormulaC32H39NO5
Molecular Weight517.67 g/mol
Exact Mass517.28
IUPAC Name4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-(3-hydroxypropyl)butanedioate
SMILESCC(C)(C)OC(=O)[C@@H](CCCO)[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H39NO5/c1-32(2,3)38-30(35)28(20-13-21-34)29(31(36)37-24-27-18-11-6-12-19-27)33(22-25-14-7-4-8-15-25)23-26-16-9-5-10-17-26/h4-12,14-19,28-29,34H,13,20-24H2,1-3H3/t28-,29-/m0/s1
InChIKeyYTFUDMLMTBODFC-VMPREFPWSA-N
XLogP5.53
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-(3-hydroxypropyl)butanedioate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-(3-hydroxypropyl)butanedioate (CID 10962356) is 4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-(3-hydroxypropyl)butanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-(3-hydroxypropyl)butanedioate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-(3-hydroxypropyl)butanedioate is CC(C)(C)OC(=O)[C@@H](CCCO)[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-(3-hydroxypropyl)butanedioate?
The InChIKey is YTFUDMLMTBODFC-VMPREFPWSA-N. The full InChI is InChI=1S/C32H39NO5/c1-32(2,3)38-30(35)28(20-13-21-34)29(31(36)37-24-27-18-11-6-12-19-27)33(22-25-14-7-4-8-15-25)23-26-16-9-5-10-17-26/h4-12,14-19,28-29,34H,13,20-24H2,1-3H3/t28-,29-/m0/s1.
What are the key properties of 4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-(3-hydroxypropyl)butanedioate?
4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-(3-hydroxypropyl)butanedioate has a molecular weight of 517.67 g/mol, XLogP of 5.53, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-(3-hydroxypropyl)butanedioate is sourced from PubChem (CID 10962356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).