2-[[2,6-dimethoxy-4-[2-(4-methyl-5-phenyl-3-pyridinyl)ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C27H32N2O5 — CID 138632502

IUPAC2-[[2,6-dimethoxy-4-[2-(4-methyl-5-phenyl-3-pyridinyl)ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCOc1cc(CCc2cncc(-c3ccccc3)c2C)cc(OC)c1CNC(C)(CO)C(=O)O
InChIInChI=1S/C27H32N2O5/c1-18-21(14-28-15-22(18)20-8-6-5-7-9-20)11-10-19-12-24(33-3)23(25(13-19)34-4)16-29-27(2,17-30)26(31)32/h5-9,12-15,29-30H,10-11,16-17H2,1-4H3,(H,31,32)
InChIKeyMKKCRVSXKHKGQL-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.78
Rot. Bonds11

About 2-[[2,6-dimethoxy-4-[2-(4-methyl-5-phenyl-3-pyridinyl)ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

2-[[2,6-dimethoxy-4-[2-(4-methyl-5-phenyl-3-pyridinyl)ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 138632502) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-[[2,6-dimethoxy-4-[2-(4-methyl-5-phenyl-3-pyridinyl)ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2,6-dimethoxy-4-[2-(4-methyl-5-phenyl-3-pyridinyl)ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
PubChem CID138632502
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name2-[[2,6-dimethoxy-4-[2-(4-methyl-5-phenyl-3-pyridinyl)ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCOc1cc(CCc2cncc(-c3ccccc3)c2C)cc(OC)c1CNC(C)(CO)C(=O)O
InChIInChI=1S/C27H32N2O5/c1-18-21(14-28-15-22(18)20-8-6-5-7-9-20)11-10-19-12-24(33-3)23(25(13-19)34-4)16-29-27(2,17-30)26(31)32/h5-9,12-15,29-30H,10-11,16-17H2,1-4H3,(H,31,32)
InChIKeyMKKCRVSXKHKGQL-UHFFFAOYSA-N
XLogP3.78
TPSA100.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2,6-dimethoxy-4-[2-(4-methyl-5-phenyl-3-pyridinyl)ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid with MolForge

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Related Compounds

(2R)-2-[(4-tert-butyl-2,6-dimethoxyphenyl)methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166890771
2-[[6-[[3-[3-[4-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 155379349
(2S)-2-[[6-[[3-[3-[[5-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 140933830
(2R)-2-[[6-[[3-[3-[[5-[[[(2R)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 140933523
(2S)-2-[[4-[[3-[3-[[4-[[[(2S)-2-carboxy-1-hydroxypropan-2-yl]amino]methyl]-2-chloro-5-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methyliminomethyl)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 134298883
2-[[4-[[3-[3-[3-(aminomethyl)-4-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[[5-(methylamino)-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 167160169
2-[[4-[[3-[3-[3-(aminomethyl)-4-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166802938
(2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 155379569
2-[[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)indole-1-carbonyl]-2,6-dimethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 164566273
5-[[2-[[(2-carboxy-1-hydroxypropan-2-yl)amino]methyl]-4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carboxylic acid
CID 118434914
(2S)-3-hydroxy-2-methyl-2-[[4-methyl-3-[(E)-2-(2-methyl-3-pyrazin-2-ylphenyl)ethenyl]phenyl]methylamino]propanoic acid
CID 165110481
2-methyl-4-phenyl-1-(pyridin-4-ylmethyl)-N-[(2,4,6-trimethoxyphenyl)methyl]pyrrole-3-carboxamide
CID 22718420

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dimethoxy-4-[2-(4-methyl-5-phenyl-3-pyridinyl)ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of 2-[[2,6-dimethoxy-4-[2-(4-methyl-5-phenyl-3-pyridinyl)ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 138632502) is 2-[[2,6-dimethoxy-4-[2-(4-methyl-5-phenyl-3-pyridinyl)ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2,6-dimethoxy-4-[2-(4-methyl-5-phenyl-3-pyridinyl)ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 2-[[2,6-dimethoxy-4-[2-(4-methyl-5-phenyl-3-pyridinyl)ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is COc1cc(CCc2cncc(-c3ccccc3)c2C)cc(OC)c1CNC(C)(CO)C(=O)O.
What is the InChIKey of 2-[[2,6-dimethoxy-4-[2-(4-methyl-5-phenyl-3-pyridinyl)ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is MKKCRVSXKHKGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-18-21(14-28-15-22(18)20-8-6-5-7-9-20)11-10-19-12-24(33-3)23(25(13-19)34-4)16-29-27(2,17-30)26(31)32/h5-9,12-15,29-30H,10-11,16-17H2,1-4H3,(H,31,32).
What are the key properties of 2-[[2,6-dimethoxy-4-[2-(4-methyl-5-phenyl-3-pyridinyl)ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
2-[[2,6-dimethoxy-4-[2-(4-methyl-5-phenyl-3-pyridinyl)ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 464.56 g/mol, XLogP of 3.78, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dimethoxy-4-[2-(4-methyl-5-phenyl-3-pyridinyl)ethyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 138632502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).