amino 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]propanoate

C26H36N2O4 — CID 118486756

IUPACamino 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]propanoate
SMILESCc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2ccccc2CCC(=O)ON)cc1
InChIInChI=1S/C26H36N2O4/c1-19-9-11-21(12-10-19)16-23-7-5-15-28(23)17-24(29)18-31-20(2)25-8-4-3-6-22(25)13-14-26(30)32-27/h3-4,6,8-12,20,23-24,29H,5,7,13-18,27H2,1-2H3/t20-,23+,24-/m1/s1
InChIKeyAHYDHBCKCUBZPA-FGCOXFRFSA-N
MW440.58 g/mol
LogP3.49
Rot. Bonds11

About amino 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]propanoate

amino 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]propanoate (PubChem CID 118486756) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is amino 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]propanoate.

Molecular Properties

Compound Nameamino 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]propanoate
PubChem CID118486756
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Nameamino 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]propanoate
SMILESCc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2ccccc2CCC(=O)ON)cc1
InChIInChI=1S/C26H36N2O4/c1-19-9-11-21(12-10-19)16-23-7-5-15-28(23)17-24(29)18-31-20(2)25-8-4-3-6-22(25)13-14-26(30)32-27/h3-4,6,8-12,20,23-24,29H,5,7,13-18,27H2,1-2H3/t20-,23+,24-/m1/s1
InChIKeyAHYDHBCKCUBZPA-FGCOXFRFSA-N
XLogP3.49
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate
CID 67423454
3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid
CID 58580676
3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(5-chlorothiophen-2-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid
CID 58580671
3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-5-methylphenyl]propanoic acid
CID 58581108
3-[2-[(1R)-1-[(2R)-3-[(2R)-2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoic acid
CID 46701828
ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3,4-dichlorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluorophenyl]propanoate
CID 58580916
4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 46932190
ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoate
CID 58580847
ethyl 5-[2-[(1R)-1-[(2R)-3-[2-[(3-fluoro-4-methylphenyl)methyl]azetidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]pentanoate
CID 118486746
ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]prop-2-enoate
CID 123631489
ethyl 3-[5-chloro-4-fluoro-2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]propanoate
CID 58580638
ethyl 3-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]-4-fluoro-5-methylphenyl]propanoate
CID 58581133

Frequently Asked Questions

What is the IUPAC name of amino 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]propanoate?
The IUPAC name of amino 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]propanoate (CID 118486756) is amino 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]propanoate.
What is the SMILES notation for amino 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]propanoate?
The canonical SMILES for amino 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]propanoate is Cc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2ccccc2CCC(=O)ON)cc1.
What is the InChIKey of amino 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]propanoate?
The InChIKey is AHYDHBCKCUBZPA-FGCOXFRFSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-19-9-11-21(12-10-19)16-23-7-5-15-28(23)17-24(29)18-31-20(2)25-8-4-3-6-22(25)13-14-26(30)32-27/h3-4,6,8-12,20,23-24,29H,5,7,13-18,27H2,1-2H3/t20-,23+,24-/m1/s1.
What are the key properties of amino 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]propanoate?
amino 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]propanoate has a molecular weight of 440.58 g/mol, XLogP of 3.49, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propoxy]ethyl]phenyl]propanoate is sourced from PubChem (CID 118486756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).