methyl (2R,3S)-2-benzamido-2-(methylsulfanylmethyl)-3-phenylpent-4-enoate

C21H23NO3S — CID 138969760

IUPACmethyl (2R,3S)-2-benzamido-2-(methylsulfanylmethyl)-3-phenylpent-4-enoate
SMILESC=C[C@@H](c1ccccc1)[C@@](CSC)(NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C21H23NO3S/c1-4-18(16-11-7-5-8-12-16)21(15-26-3,20(24)25-2)22-19(23)17-13-9-6-10-14-17/h4-14,18H,1,15H2,2-3H3,(H,22,23)/t18-,21+/m0/s1
InChIKeyAQHWLGLPZGGPND-GHTZIAJQSA-N
MW369.49 g/mol
LogP3.66
Rot. Bonds8

About methyl (2R,3S)-2-benzamido-2-(methylsulfanylmethyl)-3-phenylpent-4-enoate

methyl (2R,3S)-2-benzamido-2-(methylsulfanylmethyl)-3-phenylpent-4-enoate (PubChem CID 138969760) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is methyl (2R,3S)-2-benzamido-2-(methylsulfanylmethyl)-3-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-benzamido-2-(methylsulfanylmethyl)-3-phenylpent-4-enoate
PubChem CID138969760
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Namemethyl (2R,3S)-2-benzamido-2-(methylsulfanylmethyl)-3-phenylpent-4-enoate
SMILESC=C[C@@H](c1ccccc1)[C@@](CSC)(NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C21H23NO3S/c1-4-18(16-11-7-5-8-12-16)21(15-26-3,20(24)25-2)22-19(23)17-13-9-6-10-14-17/h4-14,18H,1,15H2,2-3H3,(H,22,23)/t18-,21+/m0/s1
InChIKeyAQHWLGLPZGGPND-GHTZIAJQSA-N
XLogP3.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1,2-triphenylbut-3-enyl)benzamide
CID 175544491
N-(2,2-dimethyl-3,4-diphenylhex-5-en-3-yl)benzamide
CID 175544554
methyl (2R,3R)-2-benzamido-3-(furan-2-yl)-2-methylpent-4-enoate
CID 101185727
methyl (2S,3E)-2-benzamido-2-benzyl-5-phenylhexa-3,5-dienoate
CID 101108457
methyl (2S)-2-benzamido-3-hydroxy-2-methylpropanoate
CID 102152083
(2S,3R)-2-(methoxymethoxy)-1,2,3-triphenylpent-4-en-1-one
CID 132538281
methyl 2-benzamido-2-sulfanylpropanoate
CID 53440930
ethyl 2-hydroxy-2-methyl-3-phenylpent-4-enoate
CID 11107268
methyl (2R,3S)-2-(2-benzoylhydrazinyl)-2,3-dimethylpent-4-enoate
CID 102456070
methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate
CID 101241068
methyl 2-benzamido-3,3-dichloro-2-methoxypropanoate
CID 15562203
methyl (2S)-2-benzamido-2-methylpentanoate
CID 141268711

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-benzamido-2-(methylsulfanylmethyl)-3-phenylpent-4-enoate?
The IUPAC name of methyl (2R,3S)-2-benzamido-2-(methylsulfanylmethyl)-3-phenylpent-4-enoate (CID 138969760) is methyl (2R,3S)-2-benzamido-2-(methylsulfanylmethyl)-3-phenylpent-4-enoate.
What is the SMILES notation for methyl (2R,3S)-2-benzamido-2-(methylsulfanylmethyl)-3-phenylpent-4-enoate?
The canonical SMILES for methyl (2R,3S)-2-benzamido-2-(methylsulfanylmethyl)-3-phenylpent-4-enoate is C=C[C@@H](c1ccccc1)[C@@](CSC)(NC(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-2-benzamido-2-(methylsulfanylmethyl)-3-phenylpent-4-enoate?
The InChIKey is AQHWLGLPZGGPND-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-4-18(16-11-7-5-8-12-16)21(15-26-3,20(24)25-2)22-19(23)17-13-9-6-10-14-17/h4-14,18H,1,15H2,2-3H3,(H,22,23)/t18-,21+/m0/s1.
What are the key properties of methyl (2R,3S)-2-benzamido-2-(methylsulfanylmethyl)-3-phenylpent-4-enoate?
methyl (2R,3S)-2-benzamido-2-(methylsulfanylmethyl)-3-phenylpent-4-enoate has a molecular weight of 369.49 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-benzamido-2-(methylsulfanylmethyl)-3-phenylpent-4-enoate is sourced from PubChem (CID 138969760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).