(2S)-2-[(2S,3S)-3-amino-5-oxooxolan-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide

C20H26N2O7 — CID 11825660

IUPAC(2S)-2-[(2S,3S)-3-amino-5-oxooxolan-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](O)[C@H]1OC(=O)C[C@@H]1N)[C@@H]1Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C20H26N2O7/c1-9(2)6-12(22-19(26)17(25)18-11(21)8-15(24)29-18)14-7-10-4-3-5-13(23)16(10)20(27)28-14/h3-5,9,11-12,14,17-18,23,25H,6-8,21H2,1-2H3,(H,22,26)/t11-,12-,14-,17-,18-/m0/s1
InChIKeyHVZSDRPOEPOHHS-YKRRISCLSA-N
MW406.44 g/mol
LogP0.01
Rot. Bonds6

About (2S)-2-[(2S,3S)-3-amino-5-oxooxolan-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide

(2S)-2-[(2S,3S)-3-amino-5-oxooxolan-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide (PubChem CID 11825660) has the molecular formula C20H26N2O7 and a molecular weight of 406.44 g/mol. Its IUPAC name is (2S)-2-[(2S,3S)-3-amino-5-oxooxolan-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide.

Molecular Properties

Compound Name(2S)-2-[(2S,3S)-3-amino-5-oxooxolan-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide
PubChem CID11825660
Molecular FormulaC20H26N2O7
Molecular Weight406.44 g/mol
Exact Mass406.17
IUPAC Name(2S)-2-[(2S,3S)-3-amino-5-oxooxolan-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](O)[C@H]1OC(=O)C[C@@H]1N)[C@@H]1Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C20H26N2O7/c1-9(2)6-12(22-19(26)17(25)18-11(21)8-15(24)29-18)14-7-10-4-3-5-13(23)16(10)20(27)28-14/h3-5,9,11-12,14,17-18,23,25H,6-8,21H2,1-2H3,(H,22,26)/t11-,12-,14-,17-,18-/m0/s1
InChIKeyHVZSDRPOEPOHHS-YKRRISCLSA-N
XLogP0.01
TPSA148.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[(2S,3S)-3-amino-5-oxooxolan-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,3S)-3-amino-5-oxooxolan-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide?
The IUPAC name of (2S)-2-[(2S,3S)-3-amino-5-oxooxolan-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide (CID 11825660) is (2S)-2-[(2S,3S)-3-amino-5-oxooxolan-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide.
What is the SMILES notation for (2S)-2-[(2S,3S)-3-amino-5-oxooxolan-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide?
The canonical SMILES for (2S)-2-[(2S,3S)-3-amino-5-oxooxolan-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide is CC(C)C[C@H](NC(=O)[C@@H](O)[C@H]1OC(=O)C[C@@H]1N)[C@@H]1Cc2cccc(O)c2C(=O)O1.
What is the InChIKey of (2S)-2-[(2S,3S)-3-amino-5-oxooxolan-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide?
The InChIKey is HVZSDRPOEPOHHS-YKRRISCLSA-N. The full InChI is InChI=1S/C20H26N2O7/c1-9(2)6-12(22-19(26)17(25)18-11(21)8-15(24)29-18)14-7-10-4-3-5-13(23)16(10)20(27)28-14/h3-5,9,11-12,14,17-18,23,25H,6-8,21H2,1-2H3,(H,22,26)/t11-,12-,14-,17-,18-/m0/s1.
What are the key properties of (2S)-2-[(2S,3S)-3-amino-5-oxooxolan-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide?
(2S)-2-[(2S,3S)-3-amino-5-oxooxolan-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide has a molecular weight of 406.44 g/mol, XLogP of 0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,3S)-3-amino-5-oxooxolan-2-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]acetamide is sourced from PubChem (CID 11825660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).