(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(2-sulfamoylethyl)propanamide

C18H22N2O8S — CID 125429041

IUPAC(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(2-sulfamoylethyl)propanamide
SMILESCOc1cc([C@H](CC(=O)NCCS(N)(=O)=O)c2oc(C)cc(=O)c2O)ccc1O
InChIInChI=1S/C18H22N2O8S/c1-10-7-14(22)17(24)18(28-10)12(9-16(23)20-5-6-29(19,25)26)11-3-4-13(21)15(8-11)27-2/h3-4,7-8,12,21,24H,5-6,9H2,1-2H3,(H,20,23)(H2,19,25,26)/t12-/m0/s1
InChIKeyIXMGEPKMSROZIN-LBPRGKRZSA-N
MW426.45 g/mol
LogP0.29
Rot. Bonds8

About (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(2-sulfamoylethyl)propanamide

(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(2-sulfamoylethyl)propanamide (PubChem CID 125429041) has the molecular formula C18H22N2O8S and a molecular weight of 426.45 g/mol. Its IUPAC name is (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(2-sulfamoylethyl)propanamide.

Molecular Properties

Compound Name(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(2-sulfamoylethyl)propanamide
PubChem CID125429041
Molecular FormulaC18H22N2O8S
Molecular Weight426.45 g/mol
Exact Mass426.11
IUPAC Name(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(2-sulfamoylethyl)propanamide
SMILESCOc1cc([C@H](CC(=O)NCCS(N)(=O)=O)c2oc(C)cc(=O)c2O)ccc1O
InChIInChI=1S/C18H22N2O8S/c1-10-7-14(22)17(24)18(28-10)12(9-16(23)20-5-6-29(19,25)26)11-3-4-13(21)15(8-11)27-2/h3-4,7-8,12,21,24H,5-6,9H2,1-2H3,(H,20,23)(H2,19,25,26)/t12-/m0/s1
InChIKeyIXMGEPKMSROZIN-LBPRGKRZSA-N
XLogP0.29
TPSA169.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(3-phenylpropyl)propanamide
CID 125430446
3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 127253255
2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-methylpentanamide
CID 162852796
methyl 5-[[[(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]methyl]furan-2-carboxylate
CID 125429010
(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 125429006
(3S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
CID 125427993
2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 163037883
(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(1-methylsulfonylpiperidin-4-yl)propanamide
CID 125430262
(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 125428648
(3S)-N-[3-(1H-benzimidazol-2-yl)propyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
CID 125429322
(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentyl]propanamide
CID 125430613
(3R)-N-(1H-benzimidazol-2-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
CID 125428341

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(2-sulfamoylethyl)propanamide?
The IUPAC name of (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(2-sulfamoylethyl)propanamide (CID 125429041) is (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(2-sulfamoylethyl)propanamide.
What is the SMILES notation for (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(2-sulfamoylethyl)propanamide?
The canonical SMILES for (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(2-sulfamoylethyl)propanamide is COc1cc([C@H](CC(=O)NCCS(N)(=O)=O)c2oc(C)cc(=O)c2O)ccc1O.
What is the InChIKey of (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(2-sulfamoylethyl)propanamide?
The InChIKey is IXMGEPKMSROZIN-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22N2O8S/c1-10-7-14(22)17(24)18(28-10)12(9-16(23)20-5-6-29(19,25)26)11-3-4-13(21)15(8-11)27-2/h3-4,7-8,12,21,24H,5-6,9H2,1-2H3,(H,20,23)(H2,19,25,26)/t12-/m0/s1.
What are the key properties of (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(2-sulfamoylethyl)propanamide?
(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(2-sulfamoylethyl)propanamide has a molecular weight of 426.45 g/mol, XLogP of 0.29, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(2-sulfamoylethyl)propanamide is sourced from PubChem (CID 125429041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).