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

C33H39ClN2O7 — CID 166471279

IUPAC2-[[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
SMILESCc1c(COc2cc(OCC3CCCN(C)C3)c(CNC(CO)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C33H39ClN2O7/c1-21-24(6-3-7-26(21)23-8-9-29-32(14-23)41-12-11-40-29)20-43-31-15-30(42-19-22-5-4-10-36(2)17-22)25(13-27(31)34)16-35-28(18-37)33(38)39/h3,6-9,13-15,22,28,35,37H,4-5,10-12,16-20H2,1-2H3,(H,38,39)
InChIKeyMNJWEUQHYVCPTB-UHFFFAOYSA-N
MW611.14 g/mol
LogP4.92
Rot. Bonds12

About 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

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 (PubChem CID 166471279) has the molecular formula C33H39ClN2O7 and a molecular weight of 611.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID166471279
Molecular FormulaC33H39ClN2O7
Molecular Weight611.14 g/mol
Exact Mass610.24
IUPAC Name2-[[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
SMILESCc1c(COc2cc(OCC3CCCN(C)C3)c(CNC(CO)C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C33H39ClN2O7/c1-21-24(6-3-7-26(21)23-8-9-29-32(14-23)41-12-11-40-29)20-43-31-15-30(42-19-22-5-4-10-36(2)17-22)25(13-27(31)34)16-35-28(18-37)33(38)39/h3,6-9,13-15,22,28,35,37H,4-5,10-12,16-20H2,1-2H3,(H,38,39)
InChIKeyMNJWEUQHYVCPTB-UHFFFAOYSA-N
XLogP4.92
TPSA109.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.14
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(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-[2-(3-hydroxypyrrolidin-1-yl)ethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 166471352
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-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-(cyclopropylmethoxy)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-(cyclopropylmethoxy)phenyl]methylamino]-4-hydroxybutanoic acid
CID 134299003
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
(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-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
2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxy-3-methylbutanoic acid
CID 118434673
(2R)-2-[[3-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 118434769
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
N-[4-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-pyridinyl]acetamide
CID 144947302

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-[(1-methylpiperidin-3-yl)methoxy]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-[(1-methylpiperidin-3-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid (CID 166471279) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(COc2cc(OCC3CCCN(C)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-[(1-methylpiperidin-3-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is MNJWEUQHYVCPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN2O7/c1-21-24(6-3-7-26(21)23-8-9-29-32(14-23)41-12-11-40-29)20-43-31-15-30(42-19-22-5-4-10-36(2)17-22)25(13-27(31)34)16-35-28(18-37)33(38)39/h3,6-9,13-15,22,28,35,37H,4-5,10-12,16-20H2,1-2H3,(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-[(1-methylpiperidin-3-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid?
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 has a molecular weight of 611.14 g/mol, XLogP of 4.92, 12 rotatable bonds, 3 hydrogen bond donors, and 8 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-[(1-methylpiperidin-3-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 166471279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).