4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-prop-2-enylbutanedioate

C32H37NO4 — CID 11733795

IUPAC4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-prop-2-enylbutanedioate
SMILESC=CC[C@H](C(=O)OC(C)(C)C)[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H37NO4/c1-5-15-28(30(34)37-32(2,3)4)29(31(35)36-24-27-20-13-8-14-21-27)33(22-25-16-9-6-10-17-25)23-26-18-11-7-12-19-26/h5-14,16-21,28-29H,1,15,22-24H2,2-4H3/t28-,29-/m0/s1
InChIKeyAFKWNDHHZSTXFF-VMPREFPWSA-N
MW499.65 g/mol
LogP6.33
Rot. Bonds12

About 4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-prop-2-enylbutanedioate

4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-prop-2-enylbutanedioate (PubChem CID 11733795) has the molecular formula C32H37NO4 and a molecular weight of 499.65 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-prop-2-enylbutanedioate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-prop-2-enylbutanedioate
PubChem CID11733795
Molecular FormulaC32H37NO4
Molecular Weight499.65 g/mol
Exact Mass499.27
IUPAC Name4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-prop-2-enylbutanedioate
SMILESC=CC[C@H](C(=O)OC(C)(C)C)[C@@H](C(=O)OCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H37NO4/c1-5-15-28(30(34)37-32(2,3)4)29(31(35)36-24-27-20-13-8-14-21-27)33(22-25-16-9-6-10-17-25)23-26-18-11-7-12-19-26/h5-14,16-21,28-29H,1,15,22-24H2,2-4H3/t28-,29-/m0/s1
InChIKeyAFKWNDHHZSTXFF-VMPREFPWSA-N
XLogP6.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-prop-2-enylbutanedioate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-prop-2-enylbutanedioate (CID 11733795) is 4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-prop-2-enylbutanedioate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-prop-2-enylbutanedioate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-prop-2-enylbutanedioate is C=CC[C@H](C(=O)OC(C)(C)C)[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-prop-2-enylbutanedioate?
The InChIKey is AFKWNDHHZSTXFF-VMPREFPWSA-N. The full InChI is InChI=1S/C32H37NO4/c1-5-15-28(30(34)37-32(2,3)4)29(31(35)36-24-27-20-13-8-14-21-27)33(22-25-16-9-6-10-17-25)23-26-18-11-7-12-19-26/h5-14,16-21,28-29H,1,15,22-24H2,2-4H3/t28-,29-/m0/s1.
What are the key properties of 4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-prop-2-enylbutanedioate?
4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-prop-2-enylbutanedioate has a molecular weight of 499.65 g/mol, XLogP of 6.33, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl (2S,3S)-3-(dibenzylamino)-2-prop-2-enylbutanedioate is sourced from PubChem (CID 11733795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).