(2S,3R)-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-3-(oxolan-2-yl)propanamide

C21H29NO7 — CID 44585562

IUPAC(2S,3R)-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-3-(oxolan-2-yl)propanamide
SMILESCC(C)CC(NC(=O)[C@@H](O)[C@@H](O)C1CCCO1)C1Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C21H29NO7/c1-11(2)9-13(22-20(26)19(25)18(24)15-7-4-8-28-15)16-10-12-5-3-6-14(23)17(12)21(27)29-16/h3,5-6,11,13,15-16,18-19,23-25H,4,7-10H2,1-2H3,(H,22,26)/t13?,15?,16?,18-,19-/m0/s1
InChIKeySPKBVDIVCYEUDB-VXJHISKFSA-N
MW407.46 g/mol
LogP0.91
Rot. Bonds7

About (2S,3R)-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-3-(oxolan-2-yl)propanamide

(2S,3R)-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-3-(oxolan-2-yl)propanamide (PubChem CID 44585562) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is (2S,3R)-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-3-(oxolan-2-yl)propanamide.

Molecular Properties

Compound Name(2S,3R)-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-3-(oxolan-2-yl)propanamide
PubChem CID44585562
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Name(2S,3R)-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-3-(oxolan-2-yl)propanamide
SMILESCC(C)CC(NC(=O)[C@@H](O)[C@@H](O)C1CCCO1)C1Cc2cccc(O)c2C(=O)O1
InChIInChI=1S/C21H29NO7/c1-11(2)9-13(22-20(26)19(25)18(24)15-7-4-8-28-15)16-10-12-5-3-6-14(23)17(12)21(27)29-16/h3,5-6,11,13,15-16,18-19,23-25H,4,7-10H2,1-2H3,(H,22,26)/t13?,15?,16?,18-,19-/m0/s1
InChIKeySPKBVDIVCYEUDB-VXJHISKFSA-N
XLogP0.91
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-3-(oxolan-2-yl)propanamide?
The IUPAC name of (2S,3R)-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-3-(oxolan-2-yl)propanamide (CID 44585562) is (2S,3R)-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-3-(oxolan-2-yl)propanamide.
What is the SMILES notation for (2S,3R)-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-3-(oxolan-2-yl)propanamide?
The canonical SMILES for (2S,3R)-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-3-(oxolan-2-yl)propanamide is CC(C)CC(NC(=O)[C@@H](O)[C@@H](O)C1CCCO1)C1Cc2cccc(O)c2C(=O)O1.
What is the InChIKey of (2S,3R)-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-3-(oxolan-2-yl)propanamide?
The InChIKey is SPKBVDIVCYEUDB-VXJHISKFSA-N. The full InChI is InChI=1S/C21H29NO7/c1-11(2)9-13(22-20(26)19(25)18(24)15-7-4-8-28-15)16-10-12-5-3-6-14(23)17(12)21(27)29-16/h3,5-6,11,13,15-16,18-19,23-25H,4,7-10H2,1-2H3,(H,22,26)/t13?,15?,16?,18-,19-/m0/s1.
What are the key properties of (2S,3R)-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-3-(oxolan-2-yl)propanamide?
(2S,3R)-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-3-(oxolan-2-yl)propanamide has a molecular weight of 407.46 g/mol, XLogP of 0.91, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dihydroxy-N-[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]-3-(oxolan-2-yl)propanamide is sourced from PubChem (CID 44585562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).