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

C20H22N2O2 — CID 16744794

IUPACmethyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCc1ccc(-c2ccccc2C#N)cc1)C(C)C
InChIInChI=1S/C20H22N2O2/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/t19-/m0/s1
InChIKeyZQHINOUCNQKQEV-IBGZPJMESA-N
MW322.41 g/mol
LogP3.51
Rot. Bonds6

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

methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate (PubChem CID 16744794) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate
PubChem CID16744794
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Namemethyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCc1ccc(-c2ccccc2C#N)cc1)C(C)C
InChIInChI=1S/C20H22N2O2/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/t19-/m0/s1
InChIKeyZQHINOUCNQKQEV-IBGZPJMESA-N
XLogP3.51
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.51
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?
The IUPAC name of methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate (CID 16744794) is methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate is COC(=O)[C@@H](NCc1ccc(-c2ccccc2C#N)cc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate?
The InChIKey is ZQHINOUCNQKQEV-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22N2O2/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/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate?
methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate has a molecular weight of 322.41 g/mol, XLogP of 3.51, 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 is sourced from PubChem (CID 16744794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).