methyl (2S)-2-(N-benzylanilino)-2-phenylbut-3-ynoate

C24H21NO2 — CID 166444329

IUPACmethyl (2S)-2-(N-benzylanilino)-2-phenylbut-3-ynoate
SMILESC#C[C@@](C(=O)OC)(c1ccccc1)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C24H21NO2/c1-3-24(23(26)27-2,21-15-9-5-10-16-21)25(22-17-11-6-12-18-22)19-20-13-7-4-8-14-20/h1,4-18H,19H2,2H3/t24-/m0/s1
InChIKeyCSHRRPQJPJKWGN-DEOSSOPVSA-N
MW355.44 g/mol
LogP4.39
Rot. Bonds6

About methyl (2S)-2-(N-benzylanilino)-2-phenylbut-3-ynoate

methyl (2S)-2-(N-benzylanilino)-2-phenylbut-3-ynoate (PubChem CID 166444329) has the molecular formula C24H21NO2 and a molecular weight of 355.44 g/mol. Its IUPAC name is methyl (2S)-2-(N-benzylanilino)-2-phenylbut-3-ynoate.

Molecular Properties

Compound Namemethyl (2S)-2-(N-benzylanilino)-2-phenylbut-3-ynoate
PubChem CID166444329
Molecular FormulaC24H21NO2
Molecular Weight355.44 g/mol
Exact Mass355.16
IUPAC Namemethyl (2S)-2-(N-benzylanilino)-2-phenylbut-3-ynoate
SMILESC#C[C@@](C(=O)OC)(c1ccccc1)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C24H21NO2/c1-3-24(23(26)27-2,21-15-9-5-10-16-21)25(22-17-11-6-12-18-22)19-20-13-7-4-8-14-20/h1,4-18H,19H2,2H3/t24-/m0/s1
InChIKeyCSHRRPQJPJKWGN-DEOSSOPVSA-N
XLogP4.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-benzyl-N-methoxycarbonylcarbamate
CID 23462472
methyl 2-cyclohexyl-2-(dibenzylamino)propanoate
CID 174673383
methyl 2-[acetyl(benzyl)amino]prop-2-enoate
CID 11776154
methyl (2R,3R)-3-hydroxy-2-phenyl-2-phenylmethoxypent-4-ynoate
CID 53387326
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
methyl 2-[benzyl(prop-2-ynyl)amino]acetate
CID 87487327
methyl 2-cyano-2-methyl-3-phenylpropanoate
CID 11790291
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
dimethyl 2-phenyl-2-propan-2-ylpropanedioate
CID 142728088
methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate
CID 101479672
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
methyl 2-phenyl-2-(prop-2-ynylamino)pentanoate
CID 62364955

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(N-benzylanilino)-2-phenylbut-3-ynoate?
The IUPAC name of methyl (2S)-2-(N-benzylanilino)-2-phenylbut-3-ynoate (CID 166444329) is methyl (2S)-2-(N-benzylanilino)-2-phenylbut-3-ynoate.
What is the SMILES notation for methyl (2S)-2-(N-benzylanilino)-2-phenylbut-3-ynoate?
The canonical SMILES for methyl (2S)-2-(N-benzylanilino)-2-phenylbut-3-ynoate is C#C[C@@](C(=O)OC)(c1ccccc1)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-(N-benzylanilino)-2-phenylbut-3-ynoate?
The InChIKey is CSHRRPQJPJKWGN-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H21NO2/c1-3-24(23(26)27-2,21-15-9-5-10-16-21)25(22-17-11-6-12-18-22)19-20-13-7-4-8-14-20/h1,4-18H,19H2,2H3/t24-/m0/s1.
What are the key properties of methyl (2S)-2-(N-benzylanilino)-2-phenylbut-3-ynoate?
methyl (2S)-2-(N-benzylanilino)-2-phenylbut-3-ynoate has a molecular weight of 355.44 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(N-benzylanilino)-2-phenylbut-3-ynoate is sourced from PubChem (CID 166444329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).