methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-(4-fluorophenyl)propanoate

C24H21FN2O2 — CID 22852210

IUPACmethyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)cc1)NCc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C24H21FN2O2/c1-29-24(28)23(14-17-8-12-21(25)13-9-17)27-16-18-6-10-19(11-7-18)22-5-3-2-4-20(22)15-26/h2-13,23,27H,14,16H2,1H3/t23-/m0/s1
InChIKeyVSUJKQQVYLGFOI-QHCPKHFHSA-N
MW388.44 g/mol
LogP4.24
Rot. Bonds7

About methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-(4-fluorophenyl)propanoate

methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-(4-fluorophenyl)propanoate (PubChem CID 22852210) has the molecular formula C24H21FN2O2 and a molecular weight of 388.44 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-(4-fluorophenyl)propanoate
PubChem CID22852210
Molecular FormulaC24H21FN2O2
Molecular Weight388.44 g/mol
Exact Mass388.16
IUPAC Namemethyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)cc1)NCc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C24H21FN2O2/c1-29-24(28)23(14-17-8-12-21(25)13-9-17)27-16-18-6-10-19(11-7-18)22-5-3-2-4-20(22)15-26/h2-13,23,27H,14,16H2,1H3/t23-/m0/s1
InChIKeyVSUJKQQVYLGFOI-QHCPKHFHSA-N
XLogP4.24
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-(dibenzylamino)-3-(4-methylphenyl)propanoate
CID 168274365
N-(2'-Cyanobiphenyl-4-ylmethyl)-L-valine Methyl Ester Hydrochloride
CID 16744793
(S)-2-(2-Fluoro-benzylamino)-3-phenyl-propionic acid tert-butyl ester
CID 44284064
(S)-2-(4-Fluoro-benzylamino)-3-phenyl-propionic acid tert-butyl ester
CID 44284066
(S)-2-(3-Fluoro-benzylamino)-3-phenyl-propionic acid tert-butyl ester
CID 44284375
N-((2'-Cyano(1,1'-biphenyl)-4-yl)methyl)-L-valine methyl ester
CID 16744794
Methyl 4-fluoro-alpha-((phenylmethyl)amino)benzeneacetate
CID 53924274
Methyl 2-(dibenzylamino)-3-(2-fluorophenyl)propanoate
CID 66638819
Methyl 2-(dibenzylamino)-3-(3-fluorophenyl)propanoate
CID 72707699
methyl (2R)-2-(benzylamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 134918546
methyl (2R)-2-[[(E)-3-phenylprop-2-enyl]amino]-2-[4-(trifluoromethyl)phenyl]acetate
CID 134918579
Methyl 2-(dibenzylamino)-3-(4-fluorophenyl)propanoate
CID 134946687

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-(4-fluorophenyl)propanoate (CID 22852210) is methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-(4-fluorophenyl)propanoate is COC(=O)[C@H](Cc1ccc(F)cc1)NCc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-(4-fluorophenyl)propanoate?
The InChIKey is VSUJKQQVYLGFOI-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21FN2O2/c1-29-24(28)23(14-17-8-12-21(25)13-9-17)27-16-18-6-10-19(11-7-18)22-5-3-2-4-20(22)15-26/h2-13,23,27H,14,16H2,1H3/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-(4-fluorophenyl)propanoate?
methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-(4-fluorophenyl)propanoate has a molecular weight of 388.44 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 22852210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).