ethyl (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoate;hydrochloride

C32H30Cl2FN3O6 — CID 161129177

IUPACethyl (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoate;hydrochloride
SMILESCCOC(=O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2F)cc1OCc1ccc2nonc2c1.Cl
InChIInChI=1S/C32H29ClFN3O6.ClH/c1-2-40-32(39)28(17-38)35-16-23-14-25(33)30(15-29(23)41-18-20-11-12-26-27(13-20)37-43-36-26)42-19-22-9-6-10-24(31(22)34)21-7-4-3-5-8-21;/h3-15,28,35,38H,2,16-19H2,1H3;1H/t28-;/m1./s1
InChIKeyLLOHZSSMLMDWDT-LNLSOMNWSA-N
MW642.51 g/mol
LogP6.28
Rot. Bonds13

About ethyl (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoate;hydrochloride

ethyl (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoate;hydrochloride (PubChem CID 161129177) has the molecular formula C32H30Cl2FN3O6 and a molecular weight of 642.51 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoate;hydrochloride
PubChem CID161129177
Molecular FormulaC32H30Cl2FN3O6
Molecular Weight642.51 g/mol
Exact Mass641.15
IUPAC Nameethyl (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoate;hydrochloride
SMILESCCOC(=O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2F)cc1OCc1ccc2nonc2c1.Cl
InChIInChI=1S/C32H29ClFN3O6.ClH/c1-2-40-32(39)28(17-38)35-16-23-14-25(33)30(15-29(23)41-18-20-11-12-26-27(13-20)37-43-36-26)42-19-22-9-6-10-24(31(22)34)21-7-4-3-5-8-21;/h3-15,28,35,38H,2,16-19H2,1H3;1H/t28-;/m1./s1
InChIKeyLLOHZSSMLMDWDT-LNLSOMNWSA-N
XLogP6.28
TPSA115.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.51
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoate;hydrochloride with MolForge

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Related Compounds

2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[3-[3-[4-[bis(2-hydroxyethyl)amino]butoxy]phenyl]-2-fluorophenyl]methoxy]-5-chlorophenyl]methylamino]-3-hydroxypropanoic acid
CID 175074756
2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-6-(methylcarbamoyl)-3-phenylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 175075677
3-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-chloro-6-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]propane-1,2-diol
CID 175348706
(2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[2-chloro-3-[3-[3-(morpholin-4-ylsulfonylamino)propoxy]phenyl]phenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 177376350
2-[[2-(2,1,3-benzothiadiazol-5-ylmethoxy)-4-[(2-fluoro-3-phenylphenyl)methoxy]-5-nitrophenyl]methylamino]-3-hydroxypropanoic acid
CID 163831119
(2S)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 178074757
2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[[6-chloro-1-[3-(2-hydroxyethylamino)propoxy]-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 175074760
(2R)-2-[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-4-[[2-bromo-3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]phenyl]methoxy]-5-chloroanilino]-3-hydroxypropanoic acid
CID 169101341
2-[[4-[(2-bromo-3-phenylphenyl)methoxy]-5-chloro-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 166854881
(2R)-2-[[5-chloro-4-[(2-methyl-3-phenylphenyl)methoxy]-2-[(2-oxochromen-7-yl)methoxy]phenyl]methylamino]-3-hydroxybutanoic acid
CID 178074742
(2R)-2-[[5-chloro-2-[(3-cyanophenyl)methoxy]-4-[[3-[3-[3-(hydroxymethyl)-1,2-oxazol-5-yl]phenyl]-2-methylphenyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 156787051
2-[[4-[[3-[3-[[4-[[(1-carboxy-3-hydroxypropyl)amino]methyl]-2-chloro-5-[(3-dimethylphosphorylphenyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(3-dimethylphosphorylphenyl)methoxy]phenyl]methylamino]-4-hydroxybutanoic acid
CID 146299935

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoate;hydrochloride?
The IUPAC name of ethyl (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoate;hydrochloride (CID 161129177) is ethyl (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoate;hydrochloride.
What is the SMILES notation for ethyl (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoate;hydrochloride?
The canonical SMILES for ethyl (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoate;hydrochloride is CCOC(=O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2F)cc1OCc1ccc2nonc2c1.Cl.
What is the InChIKey of ethyl (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoate;hydrochloride?
The InChIKey is LLOHZSSMLMDWDT-LNLSOMNWSA-N. The full InChI is InChI=1S/C32H29ClFN3O6.ClH/c1-2-40-32(39)28(17-38)35-16-23-14-25(33)30(15-29(23)41-18-20-11-12-26-27(13-20)37-43-36-26)42-19-22-9-6-10-24(31(22)34)21-7-4-3-5-8-21;/h3-15,28,35,38H,2,16-19H2,1H3;1H/t28-;/m1./s1.
What are the key properties of ethyl (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoate;hydrochloride?
ethyl (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoate;hydrochloride has a molecular weight of 642.51 g/mol, XLogP of 6.28, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[2-(2,1,3-benzoxadiazol-5-ylmethoxy)-5-chloro-4-[(2-fluoro-3-phenylphenyl)methoxy]phenyl]methylamino]-3-hydroxypropanoate;hydrochloride is sourced from PubChem (CID 161129177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).