(2S)-3-[4-[2-[[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-butylsulfonylamino]ethoxy]phenyl]-2-(4-tert-butylphenoxy)propanoic acid;hydrochloride

C37H49ClN2O6S — CID 69191478

IUPAC(2S)-3-[4-[2-[[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-butylsulfonylamino]ethoxy]phenyl]-2-(4-tert-butylphenoxy)propanoic acid;hydrochloride
SMILESCCCCS(=O)(=O)N(CCOc1ccc(C[C@H](Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1)C1[C@H]2CN(Cc3ccccc3)C[C@@H]12.Cl
InChIInChI=1S/C37H48N2O6S.ClH/c1-5-6-22-46(42,43)39(35-32-25-38(26-33(32)35)24-28-10-8-7-9-11-28)20-21-44-30-16-12-27(13-17-30)23-34(36(40)41)45-31-18-14-29(15-19-31)37(2,3)4;/h7-19,32-35H,5-6,20-26H2,1-4H3,(H,40,41);1H/t32-,33+,34-,35?;/m0./s1
InChIKeyMVPRUVDFFANGQO-SUACWJDYSA-N
MW685.33 g/mol
LogP6.42
Rot. Bonds16

About (2S)-3-[4-[2-[[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-butylsulfonylamino]ethoxy]phenyl]-2-(4-tert-butylphenoxy)propanoic acid;hydrochloride

(2S)-3-[4-[2-[[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-butylsulfonylamino]ethoxy]phenyl]-2-(4-tert-butylphenoxy)propanoic acid;hydrochloride (PubChem CID 69191478) has the molecular formula C37H49ClN2O6S and a molecular weight of 685.33 g/mol. Its IUPAC name is (2S)-3-[4-[2-[[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-butylsulfonylamino]ethoxy]phenyl]-2-(4-tert-butylphenoxy)propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-3-[4-[2-[[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-butylsulfonylamino]ethoxy]phenyl]-2-(4-tert-butylphenoxy)propanoic acid;hydrochloride
PubChem CID69191478
Molecular FormulaC37H49ClN2O6S
Molecular Weight685.33 g/mol
Exact Mass684.30
IUPAC Name(2S)-3-[4-[2-[[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-butylsulfonylamino]ethoxy]phenyl]-2-(4-tert-butylphenoxy)propanoic acid;hydrochloride
SMILESCCCCS(=O)(=O)N(CCOc1ccc(C[C@H](Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1)C1[C@H]2CN(Cc3ccccc3)C[C@@H]12.Cl
InChIInChI=1S/C37H48N2O6S.ClH/c1-5-6-22-46(42,43)39(35-32-25-38(26-33(32)35)24-28-10-8-7-9-11-28)20-21-44-30-16-12-27(13-17-30)23-34(36(40)41)45-31-18-14-29(15-19-31)37(2,3)4;/h7-19,32-35H,5-6,20-26H2,1-4H3,(H,40,41);1H/t32-,33+,34-,35?;/m0./s1
InChIKeyMVPRUVDFFANGQO-SUACWJDYSA-N
XLogP6.42
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.33
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[4-[2-[[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-butylsulfonylamino]ethoxy]phenyl]-2-(4-tert-butylphenoxy)propanoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-[4-[2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]ethoxy]phenyl]-2-(4-tert-butylphenoxy)propanoic acid
CID 69177157
ethyl (2S)-3-[4-[2-[(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-(4-nitrophenyl)sulfonylamino]ethoxy]phenyl]-2-ethoxypropanoate
CID 69176394
(2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[(5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]ethoxy]phenyl]propanoic acid;dihydrochloride
CID 69176065
(2R)-2-(4-tert-butylphenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 100544242
ethyl (2R)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
CID 69176932
3-benzyl-3-azabicyclo[3.1.0]hexane;ethyl 2-(4-tert-butylphenoxy)-3-[4-[2-[[4-(trifluoromethyl)phenyl]carbamoylamino]ethoxy]phenyl]propanoate
CID 143613285
ethyl (2S)-2-(4-tert-butylphenoxy)-3-[4-[2-[[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
CID 24821734
(2S)-2-ethoxy-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
CID 69177447
ethyl 2-(4-tert-butylphenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625918
(2S)-2-(3,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
CID 87724163
3-[4-[2-[2-butoxyethyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229723
3-[4-[3-[4-(4-tert-butylphenyl)phenoxy]propoxy]phenyl]-2-methoxypropanoic acid
CID 18443221

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-butylsulfonylamino]ethoxy]phenyl]-2-(4-tert-butylphenoxy)propanoic acid;hydrochloride?
The IUPAC name of (2S)-3-[4-[2-[[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-butylsulfonylamino]ethoxy]phenyl]-2-(4-tert-butylphenoxy)propanoic acid;hydrochloride (CID 69191478) is (2S)-3-[4-[2-[[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-butylsulfonylamino]ethoxy]phenyl]-2-(4-tert-butylphenoxy)propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-3-[4-[2-[[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-butylsulfonylamino]ethoxy]phenyl]-2-(4-tert-butylphenoxy)propanoic acid;hydrochloride?
The canonical SMILES for (2S)-3-[4-[2-[[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-butylsulfonylamino]ethoxy]phenyl]-2-(4-tert-butylphenoxy)propanoic acid;hydrochloride is CCCCS(=O)(=O)N(CCOc1ccc(C[C@H](Oc2ccc(C(C)(C)C)cc2)C(=O)O)cc1)C1[C@H]2CN(Cc3ccccc3)C[C@@H]12.Cl.
What is the InChIKey of (2S)-3-[4-[2-[[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-butylsulfonylamino]ethoxy]phenyl]-2-(4-tert-butylphenoxy)propanoic acid;hydrochloride?
The InChIKey is MVPRUVDFFANGQO-SUACWJDYSA-N. The full InChI is InChI=1S/C37H48N2O6S.ClH/c1-5-6-22-46(42,43)39(35-32-25-38(26-33(32)35)24-28-10-8-7-9-11-28)20-21-44-30-16-12-27(13-17-30)23-34(36(40)41)45-31-18-14-29(15-19-31)37(2,3)4;/h7-19,32-35H,5-6,20-26H2,1-4H3,(H,40,41);1H/t32-,33+,34-,35?;/m0./s1.
What are the key properties of (2S)-3-[4-[2-[[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-butylsulfonylamino]ethoxy]phenyl]-2-(4-tert-butylphenoxy)propanoic acid;hydrochloride?
(2S)-3-[4-[2-[[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-butylsulfonylamino]ethoxy]phenyl]-2-(4-tert-butylphenoxy)propanoic acid;hydrochloride has a molecular weight of 685.33 g/mol, XLogP of 6.42, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-butylsulfonylamino]ethoxy]phenyl]-2-(4-tert-butylphenoxy)propanoic acid;hydrochloride is sourced from PubChem (CID 69191478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).