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

C34H33ClN2O9 — CID 118434914

IUPAC5-[[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
SMILESCc1c(COc2cc(OCc3cncc(C(=O)O)c3)c(CNC(C)(CO)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C34H33ClN2O9/c1-20-23(4-3-5-26(20)22-6-7-28-31(12-22)44-9-8-43-28)18-46-30-13-29(45-17-21-10-25(32(39)40)15-36-14-21)24(11-27(30)35)16-37-34(2,19-38)33(41)42/h3-7,10-15,37-38H,8-9,16-19H2,1-2H3,(H,39,40)(H,41,42)
InChIKeyBCUHLFQTUAHXRE-UHFFFAOYSA-N
MW649.10 g/mol
LogP5.26
Rot. Bonds13

About 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

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 (PubChem CID 118434914) has the molecular formula C34H33ClN2O9 and a molecular weight of 649.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID118434914
Molecular FormulaC34H33ClN2O9
Molecular Weight649.10 g/mol
Exact Mass648.19
IUPAC Name5-[[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
SMILESCc1c(COc2cc(OCc3cncc(C(=O)O)c3)c(CNC(C)(CO)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C34H33ClN2O9/c1-20-23(4-3-5-26(20)22-6-7-28-31(12-22)44-9-8-43-28)18-46-30-13-29(45-17-21-10-25(32(39)40)15-36-14-21)24(11-27(30)35)16-37-34(2,19-38)33(41)42/h3-7,10-15,37-38H,8-9,16-19H2,1-2H3,(H,39,40)(H,41,42)
InChIKeyBCUHLFQTUAHXRE-UHFFFAOYSA-N
XLogP5.26
TPSA156.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.10
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-hydroxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid;ethane
CID 144947400
(2S)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-pyridin-2-ylpyrazol-4-yl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166471457
5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-formylphenoxy]methyl]pyridine-3-carboxylic acid
CID 166471430
(2S)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-methylpiperidin-3-yl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166471308
2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[4-[(3R)-3-hydroxypyrrolidin-1-yl]butoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 167310021
(2R)-2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(4-hydroxy-4-methoxycarbonylpiperidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166471481
(2R)-2-[[4-[[2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 118434652
(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
(2R)-2-[[2-[(3-cyano-4-fluorophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 118434867
(2R)-2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 118435179
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(COc2cc(OCc3cncc(C(=O)O)c3)c(CNC(C)(CO)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 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?
The InChIKey is BCUHLFQTUAHXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN2O9/c1-20-23(4-3-5-26(20)22-6-7-28-31(12-22)44-9-8-43-28)18-46-30-13-29(45-17-21-10-25(32(39)40)15-36-14-21)24(11-27(30)35)16-37-34(2,19-38)33(41)42/h3-7,10-15,37-38H,8-9,16-19H2,1-2H3,(H,39,40)(H,41,42).
What are the key properties of 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?
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 has a molecular weight of 649.10 g/mol, XLogP of 5.26, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118434914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).