methyl 5-[[[(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]methyl]furan-2-carboxylate

C23H23NO9 — CID 125429010

IUPACmethyl 5-[[[(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)C[C@@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)o1
InChIInChI=1S/C23H23NO9/c1-12-8-17(26)21(28)22(32-12)15(13-4-6-16(25)19(9-13)30-2)10-20(27)24-11-14-5-7-18(33-14)23(29)31-3/h4-9,15,25,28H,10-11H2,1-3H3,(H,24,27)/t15-/m0/s1
InChIKeyIBNROVZXISGNBS-HNNXBMFYSA-N
MW457.44 g/mol
LogP2.59
Rot. Bonds8

About methyl 5-[[[(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]methyl]furan-2-carboxylate

methyl 5-[[[(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]methyl]furan-2-carboxylate (PubChem CID 125429010) has the molecular formula C23H23NO9 and a molecular weight of 457.44 g/mol. Its IUPAC name is methyl 5-[[[(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]methyl]furan-2-carboxylate
PubChem CID125429010
Molecular FormulaC23H23NO9
Molecular Weight457.44 g/mol
Exact Mass457.14
IUPAC Namemethyl 5-[[[(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(=O)C[C@@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)o1
InChIInChI=1S/C23H23NO9/c1-12-8-17(26)21(28)22(32-12)15(13-4-6-16(25)19(9-13)30-2)10-20(27)24-11-14-5-7-18(33-14)23(29)31-3/h4-9,15,25,28H,10-11H2,1-3H3,(H,24,27)/t15-/m0/s1
InChIKeyIBNROVZXISGNBS-HNNXBMFYSA-N
XLogP2.59
TPSA148.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 125429006
(3R)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(3-phenylpropyl)propanamide
CID 125430446
(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-N-(2-sulfamoylethyl)propanamide
CID 125429041
(3R)-N-(1H-benzimidazol-2-ylmethyl)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
CID 125428341
(3R)-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
CID 125429300
2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-methylpentanamide
CID 162852796
2-[[3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 163037883
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
methyl 3-(3,4-dimethoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
CID 71826169
(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
N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanamide
CID 127252698
(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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]methyl]furan-2-carboxylate?
The IUPAC name of 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) is methyl 5-[[[(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[[(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[[(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]methyl]furan-2-carboxylate is COC(=O)c1ccc(CNC(=O)C[C@@H](c2ccc(O)c(OC)c2)c2oc(C)cc(=O)c2O)o1.
What is the InChIKey of methyl 5-[[[(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]methyl]furan-2-carboxylate?
The InChIKey is IBNROVZXISGNBS-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H23NO9/c1-12-8-17(26)21(28)22(32-12)15(13-4-6-16(25)19(9-13)30-2)10-20(27)24-11-14-5-7-18(33-14)23(29)31-3/h4-9,15,25,28H,10-11H2,1-3H3,(H,24,27)/t15-/m0/s1.
What are the key properties of methyl 5-[[[(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]methyl]furan-2-carboxylate?
methyl 5-[[[(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]methyl]furan-2-carboxylate has a molecular weight of 457.44 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[(3S)-3-(4-hydroxy-3-methoxyphenyl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoyl]amino]methyl]furan-2-carboxylate is sourced from PubChem (CID 125429010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).