(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-benzyl-4-hydroxybutanamide

C27H27NO6 — CID 127030752

IUPAC(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-benzyl-4-hydroxybutanamide
SMILESO=C(NCc1ccccc1)[C@@H](Cc1ccc2c(c1)OCO2)[C@@H](CO)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H27NO6/c29-15-21(10-19-6-8-23-25(12-19)33-16-31-23)22(27(30)28-14-18-4-2-1-3-5-18)11-20-7-9-24-26(13-20)34-17-32-24/h1-9,12-13,21-22,29H,10-11,14-17H2,(H,28,30)/t21-,22+/m1/s1
InChIKeyKDDMXTUBEWQLCF-YADHBBJMSA-N
MW461.51 g/mol
LogP3.47
Rot. Bonds9

About (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-benzyl-4-hydroxybutanamide

(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-benzyl-4-hydroxybutanamide (PubChem CID 127030752) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-benzyl-4-hydroxybutanamide.

Molecular Properties

Compound Name(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-benzyl-4-hydroxybutanamide
PubChem CID127030752
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-benzyl-4-hydroxybutanamide
SMILESO=C(NCc1ccccc1)[C@@H](Cc1ccc2c(c1)OCO2)[C@@H](CO)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C27H27NO6/c29-15-21(10-19-6-8-23-25(12-19)33-16-31-23)22(27(30)28-14-18-4-2-1-3-5-18)11-20-7-9-24-26(13-20)34-17-32-24/h1-9,12-13,21-22,29H,10-11,14-17H2,(H,28,30)/t21-,22+/m1/s1
InChIKeyKDDMXTUBEWQLCF-YADHBBJMSA-N
XLogP3.47
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-benzyl-4-hydroxybutanamide?
The IUPAC name of (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-benzyl-4-hydroxybutanamide (CID 127030752) is (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-benzyl-4-hydroxybutanamide.
What is the SMILES notation for (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-benzyl-4-hydroxybutanamide?
The canonical SMILES for (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-benzyl-4-hydroxybutanamide is O=C(NCc1ccccc1)[C@@H](Cc1ccc2c(c1)OCO2)[C@@H](CO)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-benzyl-4-hydroxybutanamide?
The InChIKey is KDDMXTUBEWQLCF-YADHBBJMSA-N. The full InChI is InChI=1S/C27H27NO6/c29-15-21(10-19-6-8-23-25(12-19)33-16-31-23)22(27(30)28-14-18-4-2-1-3-5-18)11-20-7-9-24-26(13-20)34-17-32-24/h1-9,12-13,21-22,29H,10-11,14-17H2,(H,28,30)/t21-,22+/m1/s1.
What are the key properties of (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-benzyl-4-hydroxybutanamide?
(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-benzyl-4-hydroxybutanamide has a molecular weight of 461.51 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-N-benzyl-4-hydroxybutanamide is sourced from PubChem (CID 127030752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).