methyl 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate

C19H21NO8 — CID 71827391

IUPACmethyl 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
SMILESCOC(=O)CC(c1ccc(OCC(N)=O)c(OC)c1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C19H21NO8/c1-10-6-13(21)18(24)19(28-10)12(8-17(23)26-3)11-4-5-14(15(7-11)25-2)27-9-16(20)22/h4-7,12,24H,8-9H2,1-3H3,(H2,20,22)
InChIKeyHQWCIUPBYVZKRP-UHFFFAOYSA-N
MW391.38 g/mol
LogP1.22
Rot. Bonds8

About methyl 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate

methyl 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate (PubChem CID 71827391) has the molecular formula C19H21NO8 and a molecular weight of 391.38 g/mol. Its IUPAC name is methyl 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
PubChem CID71827391
Molecular FormulaC19H21NO8
Molecular Weight391.38 g/mol
Exact Mass391.13
IUPAC Namemethyl 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
SMILESCOC(=O)CC(c1ccc(OCC(N)=O)c(OC)c1)c1oc(C)cc(=O)c1O
InChIInChI=1S/C19H21NO8/c1-10-6-13(21)18(24)19(28-10)12(8-17(23)26-3)11-4-5-14(15(7-11)25-2)27-9-16(20)22/h4-7,12,24H,8-9H2,1-3H3,(H2,20,22)
InChIKeyHQWCIUPBYVZKRP-UHFFFAOYSA-N
XLogP1.22
TPSA138.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 71826169
3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)propanamide
CID 91637251
methyl (3S)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(4-hydroxyphenyl)propanoate
CID 97424566
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(3-hydroxyphenyl)propanoate
CID 97423901
methyl 4-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]benzoate
CID 97424070
methyl (3R)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-[4-(2-methylprop-2-enoxy)phenyl]propanoate
CID 97424381
methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97424811
methyl (3R)-3-(3-chloro-4-fluorophenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 97265416
2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-methylpentanamide
CID 162852796
methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-methylfuran-2-yl)propanoate
CID 71826302
6-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]-2,3-dimethoxybenzoic acid
CID 97423960
(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 125429006

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
The IUPAC name of methyl 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate (CID 71827391) is methyl 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate.
What is the SMILES notation for methyl 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
The canonical SMILES for methyl 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate is COC(=O)CC(c1ccc(OCC(N)=O)c(OC)c1)c1oc(C)cc(=O)c1O.
What is the InChIKey of methyl 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
The InChIKey is HQWCIUPBYVZKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO8/c1-10-6-13(21)18(24)19(28-10)12(8-17(23)26-3)11-4-5-14(15(7-11)25-2)27-9-16(20)22/h4-7,12,24H,8-9H2,1-3H3,(H2,20,22).
What are the key properties of methyl 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
methyl 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate has a molecular weight of 391.38 g/mol, XLogP of 1.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate is sourced from PubChem (CID 71827391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).