methyl (2S)-4-methylsulfanyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate

C15H19NO3S — CID 6449724

IUPACmethyl (2S)-4-methylsulfanyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C15H19NO3S/c1-19-15(18)13(10-11-20-2)16-14(17)9-8-12-6-4-3-5-7-12/h3-9,13H,10-11H2,1-2H3,(H,16,17)/b9-8+/t13-/m0/s1
InChIKeyWYVOPVXEPMYEBC-XEHSLEBBSA-N
MW293.39 g/mol
LogP2.11
Rot. Bonds7

About methyl (2S)-4-methylsulfanyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate

methyl (2S)-4-methylsulfanyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate (PubChem CID 6449724) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is methyl (2S)-4-methylsulfanyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methylsulfanyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate
PubChem CID6449724
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Namemethyl (2S)-4-methylsulfanyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C15H19NO3S/c1-19-15(18)13(10-11-20-2)16-14(17)9-8-12-6-4-3-5-7-12/h3-9,13H,10-11H2,1-2H3,(H,16,17)/b9-8+/t13-/m0/s1
InChIKeyWYVOPVXEPMYEBC-XEHSLEBBSA-N
XLogP2.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methylsulfanyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate?
The IUPAC name of methyl (2S)-4-methylsulfanyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate (CID 6449724) is methyl (2S)-4-methylsulfanyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-4-methylsulfanyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-4-methylsulfanyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate is COC(=O)[C@H](CCSC)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of methyl (2S)-4-methylsulfanyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate?
The InChIKey is WYVOPVXEPMYEBC-XEHSLEBBSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-19-15(18)13(10-11-20-2)16-14(17)9-8-12-6-4-3-5-7-12/h3-9,13H,10-11H2,1-2H3,(H,16,17)/b9-8+/t13-/m0/s1.
What are the key properties of methyl (2S)-4-methylsulfanyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate?
methyl (2S)-4-methylsulfanyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate has a molecular weight of 293.39 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methylsulfanyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoate is sourced from PubChem (CID 6449724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).