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

C22H25NO3S — CID 134918232

IUPACmethyl (2R,3R)-2-benzamido-2-(2-methylsulfanylethyl)-3-phenylpent-4-enoate
SMILESC=C[C@H](c1ccccc1)[C@@](CCSC)(NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C22H25NO3S/c1-4-19(17-11-7-5-8-12-17)22(15-16-27-3,21(25)26-2)23-20(24)18-13-9-6-10-14-18/h4-14,19H,1,15-16H2,2-3H3,(H,23,24)/t19-,22-/m1/s1
InChIKeyKLAUZKLANXUWHA-DENIHFKCSA-N
MW383.51 g/mol
LogP4.05
Rot. Bonds9

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

methyl (2R,3R)-2-benzamido-2-(2-methylsulfanylethyl)-3-phenylpent-4-enoate (PubChem CID 134918232) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is methyl (2R,3R)-2-benzamido-2-(2-methylsulfanylethyl)-3-phenylpent-4-enoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-benzamido-2-(2-methylsulfanylethyl)-3-phenylpent-4-enoate
PubChem CID134918232
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Namemethyl (2R,3R)-2-benzamido-2-(2-methylsulfanylethyl)-3-phenylpent-4-enoate
SMILESC=C[C@H](c1ccccc1)[C@@](CCSC)(NC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C22H25NO3S/c1-4-19(17-11-7-5-8-12-17)22(15-16-27-3,21(25)26-2)23-20(24)18-13-9-6-10-14-18/h4-14,19H,1,15-16H2,2-3H3,(H,23,24)/t19-,22-/m1/s1
InChIKeyKLAUZKLANXUWHA-DENIHFKCSA-N
XLogP4.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-benzamido-2-(2-methylsulfanylethyl)-3-phenylpent-4-enoate?
The IUPAC name of methyl (2R,3R)-2-benzamido-2-(2-methylsulfanylethyl)-3-phenylpent-4-enoate (CID 134918232) is methyl (2R,3R)-2-benzamido-2-(2-methylsulfanylethyl)-3-phenylpent-4-enoate.
What is the SMILES notation for methyl (2R,3R)-2-benzamido-2-(2-methylsulfanylethyl)-3-phenylpent-4-enoate?
The canonical SMILES for methyl (2R,3R)-2-benzamido-2-(2-methylsulfanylethyl)-3-phenylpent-4-enoate is C=C[C@H](c1ccccc1)[C@@](CCSC)(NC(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2R,3R)-2-benzamido-2-(2-methylsulfanylethyl)-3-phenylpent-4-enoate?
The InChIKey is KLAUZKLANXUWHA-DENIHFKCSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-4-19(17-11-7-5-8-12-17)22(15-16-27-3,21(25)26-2)23-20(24)18-13-9-6-10-14-18/h4-14,19H,1,15-16H2,2-3H3,(H,23,24)/t19-,22-/m1/s1.
What are the key properties of methyl (2R,3R)-2-benzamido-2-(2-methylsulfanylethyl)-3-phenylpent-4-enoate?
methyl (2R,3R)-2-benzamido-2-(2-methylsulfanylethyl)-3-phenylpent-4-enoate has a molecular weight of 383.51 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-benzamido-2-(2-methylsulfanylethyl)-3-phenylpent-4-enoate is sourced from PubChem (CID 134918232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).