methyl 3-[[(2S,3S)-2-methylsulfanyl-4-oxo-1,2-diphenylazetidin-3-yl]amino]but-2-enoate

C21H22N2O3S — CID 70574017

IUPACmethyl 3-[[(2S,3S)-2-methylsulfanyl-4-oxo-1,2-diphenylazetidin-3-yl]amino]but-2-enoate
SMILESCOC(=O)C=C(C)N[C@H]1C(=O)N(c2ccccc2)[C@]1(SC)c1ccccc1
InChIInChI=1S/C21H22N2O3S/c1-15(14-18(24)26-2)22-19-20(25)23(17-12-8-5-9-13-17)21(19,27-3)16-10-6-4-7-11-16/h4-14,19,22H,1-3H3/t19-,21-/m0/s1
InChIKeySIYBFVZZSANNOJ-FPOVZHCZSA-N
MW382.49 g/mol
LogP3.28
Rot. Bonds6

About methyl 3-[[(2S,3S)-2-methylsulfanyl-4-oxo-1,2-diphenylazetidin-3-yl]amino]but-2-enoate

methyl 3-[[(2S,3S)-2-methylsulfanyl-4-oxo-1,2-diphenylazetidin-3-yl]amino]but-2-enoate (PubChem CID 70574017) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is methyl 3-[[(2S,3S)-2-methylsulfanyl-4-oxo-1,2-diphenylazetidin-3-yl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 3-[[(2S,3S)-2-methylsulfanyl-4-oxo-1,2-diphenylazetidin-3-yl]amino]but-2-enoate
PubChem CID70574017
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Namemethyl 3-[[(2S,3S)-2-methylsulfanyl-4-oxo-1,2-diphenylazetidin-3-yl]amino]but-2-enoate
SMILESCOC(=O)C=C(C)N[C@H]1C(=O)N(c2ccccc2)[C@]1(SC)c1ccccc1
InChIInChI=1S/C21H22N2O3S/c1-15(14-18(24)26-2)22-19-20(25)23(17-12-8-5-9-13-17)21(19,27-3)16-10-6-4-7-11-16/h4-14,19,22H,1-3H3/t19-,21-/m0/s1
InChIKeySIYBFVZZSANNOJ-FPOVZHCZSA-N
XLogP3.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[[(2S,3S)-2-methylsulfanyl-4-oxo-1,2-diphenylazetidin-3-yl]amino]but-2-enoate?
The IUPAC name of methyl 3-[[(2S,3S)-2-methylsulfanyl-4-oxo-1,2-diphenylazetidin-3-yl]amino]but-2-enoate (CID 70574017) is methyl 3-[[(2S,3S)-2-methylsulfanyl-4-oxo-1,2-diphenylazetidin-3-yl]amino]but-2-enoate.
What is the SMILES notation for methyl 3-[[(2S,3S)-2-methylsulfanyl-4-oxo-1,2-diphenylazetidin-3-yl]amino]but-2-enoate?
The canonical SMILES for methyl 3-[[(2S,3S)-2-methylsulfanyl-4-oxo-1,2-diphenylazetidin-3-yl]amino]but-2-enoate is COC(=O)C=C(C)N[C@H]1C(=O)N(c2ccccc2)[C@]1(SC)c1ccccc1.
What is the InChIKey of methyl 3-[[(2S,3S)-2-methylsulfanyl-4-oxo-1,2-diphenylazetidin-3-yl]amino]but-2-enoate?
The InChIKey is SIYBFVZZSANNOJ-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-15(14-18(24)26-2)22-19-20(25)23(17-12-8-5-9-13-17)21(19,27-3)16-10-6-4-7-11-16/h4-14,19,22H,1-3H3/t19-,21-/m0/s1.
What are the key properties of methyl 3-[[(2S,3S)-2-methylsulfanyl-4-oxo-1,2-diphenylazetidin-3-yl]amino]but-2-enoate?
methyl 3-[[(2S,3S)-2-methylsulfanyl-4-oxo-1,2-diphenylazetidin-3-yl]amino]but-2-enoate has a molecular weight of 382.49 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S,3S)-2-methylsulfanyl-4-oxo-1,2-diphenylazetidin-3-yl]amino]but-2-enoate is sourced from PubChem (CID 70574017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).