2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxypropanoic acid

C32H37ClN2O8 — CID 166471352

IUPAC2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(COc2cc(OCCN3CCC(O)C3)c(CNC(CO)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C32H37ClN2O8/c1-20-22(3-2-4-25(20)21-5-6-28-31(14-21)42-12-11-41-28)19-43-30-15-29(40-10-9-35-8-7-24(37)17-35)23(13-26(30)33)16-34-27(18-36)32(38)39/h2-6,13-15,24,27,34,36-37H,7-12,16-19H2,1H3,(H,38,39)
InChIKeyGZUGWJIZQBDISU-UHFFFAOYSA-N
MW613.11 g/mol
LogP3.65
Rot. Bonds13

About 2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxypropanoic acid

2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 166471352) has the molecular formula C32H37ClN2O8 and a molecular weight of 613.11 g/mol. Its IUPAC name is 2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID166471352
Molecular FormulaC32H37ClN2O8
Molecular Weight613.11 g/mol
Exact Mass612.22
IUPAC Name2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESCc1c(COc2cc(OCCN3CCC(O)C3)c(CNC(CO)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C32H37ClN2O8/c1-20-22(3-2-4-25(20)21-5-6-28-31(14-21)42-12-11-41-28)19-43-30-15-29(40-10-9-35-8-7-24(37)17-35)23(13-26(30)33)16-34-27(18-36)32(38)39/h2-6,13-15,24,27,34,36-37H,7-12,16-19H2,1H3,(H,38,39)
InChIKeyGZUGWJIZQBDISU-UHFFFAOYSA-N
XLogP3.65
TPSA129.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.11
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxypropanoic acid with MolForge

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Related Compounds

2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-(3-hydroxypropoxy)phenyl]methylamino]-3-hydroxypropanoic acid
CID 166471356
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-hydroxypropanoic acid
CID 166471279
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
2-[[5-chloro-4-[[3-[2-cyano-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 155050947
1-[2-[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]ethyl]-4-hydroxypiperidine-4-carboxylic acid
CID 166471467
2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-(3-cyanophenyl)propanoic acid
CID 118435112
(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
(2S)-2-[[2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methylamino]-3-hydroxypropanoic acid
CID 118434702
(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
(2S)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 137459135
(2S)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-pyridin-3-ylpropanoic acid
CID 118435048
2-[[5-bromo-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 118434828

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 166471352) is 2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxypropanoic acid is Cc1c(COc2cc(OCCN3CCC(O)C3)c(CNC(CO)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is GZUGWJIZQBDISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN2O8/c1-20-22(3-2-4-25(20)21-5-6-28-31(14-21)42-12-11-41-28)19-43-30-15-29(40-10-9-35-8-7-24(37)17-35)23(13-26(30)33)16-34-27(18-36)32(38)39/h2-6,13-15,24,27,34,36-37H,7-12,16-19H2,1H3,(H,38,39).
What are the key properties of 2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 613.11 g/mol, XLogP of 3.65, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 166471352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).