methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;hydrochloride

C20H23ClN2O2 — CID 16744793

IUPACmethyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;hydrochloride
SMILESCOC(=O)[C@@H](NCc1ccc(-c2ccccc2C#N)cc1)C(C)C.Cl
InChIInChI=1S/C20H22N2O2.ClH/c1-14(2)19(20(23)24-3)22-13-15-8-10-16(11-9-15)18-7-5-4-6-17(18)12-21;/h4-11,14,19,22H,13H2,1-3H3;1H/t19-;/m0./s1
InChIKeyAZQXUWUZQLZNIM-FYZYNONXSA-N
MW358.87 g/mol
LogP3.93
Rot. Bonds6

About methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;hydrochloride

methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;hydrochloride (PubChem CID 16744793) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;hydrochloride
PubChem CID16744793
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Namemethyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;hydrochloride
SMILESCOC(=O)[C@@H](NCc1ccc(-c2ccccc2C#N)cc1)C(C)C.Cl
InChIInChI=1S/C20H22N2O2.ClH/c1-14(2)19(20(23)24-3)22-13-15-8-10-16(11-9-15)18-7-5-4-6-17(18)12-21;/h4-11,14,19,22H,13H2,1-3H3;1H/t19-;/m0./s1
InChIKeyAZQXUWUZQLZNIM-FYZYNONXSA-N
XLogP3.93
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;hydrochloride (CID 16744793) is methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;hydrochloride is COC(=O)[C@@H](NCc1ccc(-c2ccccc2C#N)cc1)C(C)C.Cl.
What is the InChIKey of methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;hydrochloride?
The InChIKey is AZQXUWUZQLZNIM-FYZYNONXSA-N. The full InChI is InChI=1S/C20H22N2O2.ClH/c1-14(2)19(20(23)24-3)22-13-15-8-10-16(11-9-15)18-7-5-4-6-17(18)12-21;/h4-11,14,19,22H,13H2,1-3H3;1H/t19-;/m0./s1.
What are the key properties of methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;hydrochloride?
methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;hydrochloride has a molecular weight of 358.87 g/mol, XLogP of 3.93, 6 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-methylbutanoate;hydrochloride is sourced from PubChem (CID 16744793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).