(2S)-3-[4-[2-[[3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid

C24H26ClN3O3 — CID 69176429

IUPAC(2S)-3-[4-[2-[[3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid
SMILESN#C[C@H](Cc1ccc(OCCNC2C3CN(Cc4ccc(Cl)cc4)CC32)cc1)C(=O)O
InChIInChI=1S/C24H26ClN3O3/c25-19-5-1-17(2-6-19)13-28-14-21-22(15-28)23(21)27-9-10-31-20-7-3-16(4-8-20)11-18(12-26)24(29)30/h1-8,18,21-23,27H,9-11,13-15H2,(H,29,30)/t18-,21?,22?,23?/m0/s1
InChIKeyBTONJEQGWIEHFL-IHIONMKXSA-N
MW439.94 g/mol
LogP3.21
Rot. Bonds10

About (2S)-3-[4-[2-[[3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid

(2S)-3-[4-[2-[[3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid (PubChem CID 69176429) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is (2S)-3-[4-[2-[[3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[[3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid
PubChem CID69176429
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name(2S)-3-[4-[2-[[3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid
SMILESN#C[C@H](Cc1ccc(OCCNC2C3CN(Cc4ccc(Cl)cc4)CC32)cc1)C(=O)O
InChIInChI=1S/C24H26ClN3O3/c25-19-5-1-17(2-6-19)13-28-14-21-22(15-28)23(21)27-9-10-31-20-7-3-16(4-8-20)11-18(12-26)24(29)30/h1-8,18,21-23,27H,9-11,13-15H2,(H,29,30)/t18-,21?,22?,23?/m0/s1
InChIKeyBTONJEQGWIEHFL-IHIONMKXSA-N
XLogP3.21
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[4-[2-[[(5R)-3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid
CID 69176855
ethyl (2S)-2-cyano-3-[4-[2-[[(5R)-3-[(4-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
CID 69176410
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
(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
(2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(5R)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
CID 87724294
(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-aminoethoxy)phenyl]-2-cyanopropanoic acid
CID 143613323
(2R)-2-ethoxy-3-[4-[2-[[(5R)-3-[(2,4,5-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
CID 69176069
(2S)-2-ethoxy-3-[4-[2-[[(1S,5R)-3-[(2,4,5-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoic acid
CID 23658549
ethyl (2S)-2-(2,5-difluorophenoxy)-3-[4-[2-[[(1R,5S)-3-[[4-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
CID 24821071
ethyl (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]propanoate
CID 69177318
ethyl (2S)-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[(1R,5S)-3-[(2,4,6-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]propanoate
CID 24820993

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[[3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid?
The IUPAC name of (2S)-3-[4-[2-[[3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid (CID 69176429) is (2S)-3-[4-[2-[[3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[[3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[[3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid is N#C[C@H](Cc1ccc(OCCNC2C3CN(Cc4ccc(Cl)cc4)CC32)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[2-[[3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid?
The InChIKey is BTONJEQGWIEHFL-IHIONMKXSA-N. The full InChI is InChI=1S/C24H26ClN3O3/c25-19-5-1-17(2-6-19)13-28-14-21-22(15-28)23(21)27-9-10-31-20-7-3-16(4-8-20)11-18(12-26)24(29)30/h1-8,18,21-23,27H,9-11,13-15H2,(H,29,30)/t18-,21?,22?,23?/m0/s1.
What are the key properties of (2S)-3-[4-[2-[[3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid?
(2S)-3-[4-[2-[[3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid has a molecular weight of 439.94 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[[3-[(4-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]ethoxy]phenyl]-2-cyanopropanoic acid is sourced from PubChem (CID 69176429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).