2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid

C26H27NO9 — CID 125429996

IUPAC2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid
SMILESCOc1ccc([C@H](CC(=O)Nc2ccc(CC(=O)O)cc2)c2c(O)cc(C)oc2=O)c(OC)c1OC
InChIInChI=1S/C26H27NO9/c1-14-11-19(28)23(26(32)36-14)18(17-9-10-20(33-2)25(35-4)24(17)34-3)13-21(29)27-16-7-5-15(6-8-16)12-22(30)31/h5-11,18,28H,12-13H2,1-4H3,(H,27,29)(H,30,31)/t18-/m0/s1
InChIKeyVNLXGGAXXSQLGP-SFHVURJKSA-N
MW497.50 g/mol
LogP3.47
Rot. Bonds10

About 2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid

2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid (PubChem CID 125429996) has the molecular formula C26H27NO9 and a molecular weight of 497.50 g/mol. Its IUPAC name is 2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid
PubChem CID125429996
Molecular FormulaC26H27NO9
Molecular Weight497.50 g/mol
Exact Mass497.17
IUPAC Name2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid
SMILESCOc1ccc([C@H](CC(=O)Nc2ccc(CC(=O)O)cc2)c2c(O)cc(C)oc2=O)c(OC)c1OC
InChIInChI=1S/C26H27NO9/c1-14-11-19(28)23(26(32)36-14)18(17-9-10-20(33-2)25(35-4)24(17)34-3)13-21(29)27-16-7-5-15(6-8-16)12-22(30)31/h5-11,18,28H,12-13H2,1-4H3,(H,27,29)(H,30,31)/t18-/m0/s1
InChIKeyVNLXGGAXXSQLGP-SFHVURJKSA-N
XLogP3.47
TPSA144.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[[(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]-2-methylpropanamide
CID 125428522
(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(4-hydroxyphenyl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122035
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(3-phenylpropyl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122676
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(pyridin-3-ylmethyl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122125
N-(4-chlorophenyl)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide
CID 91973448
(3R)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(1H-imidazol-5-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122412
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122527
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[(3S)-2-oxooxolan-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122564
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N,3-bis(3,4,5-trimethoxyphenyl)propanamide
CID 124890926
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125123337
(3R)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 124891209
(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-3-(2,3,4-trimethoxyphenyl)propanamide
CID 125122432

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid (CID 125429996) is 2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid is COc1ccc([C@H](CC(=O)Nc2ccc(CC(=O)O)cc2)c2c(O)cc(C)oc2=O)c(OC)c1OC.
What is the InChIKey of 2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid?
The InChIKey is VNLXGGAXXSQLGP-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27NO9/c1-14-11-19(28)23(26(32)36-14)18(17-9-10-20(33-2)25(35-4)24(17)34-3)13-21(29)27-16-7-5-15(6-8-16)12-22(30)31/h5-11,18,28H,12-13H2,1-4H3,(H,27,29)(H,30,31)/t18-/m0/s1.
What are the key properties of 2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid?
2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid has a molecular weight of 497.50 g/mol, XLogP of 3.47, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-(2,3,4-trimethoxyphenyl)propanoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 125429996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).