methyl (2S)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate

C16H18ClNO4S — CID 134924015

IUPACmethyl (2S)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate
SMILESCC[C@H]1C(=O)N([C@](Cl)(C(C)=O)C(=O)OC)[C@@H]1Sc1ccccc1
InChIInChI=1S/C16H18ClNO4S/c1-4-12-13(20)18(16(17,10(2)19)15(21)22-3)14(12)23-11-8-6-5-7-9-11/h5-9,12,14H,4H2,1-3H3/t12-,14+,16+/m0/s1
InChIKeyUDUZJGYBCGOCGV-JGGQBBKZSA-N
MW355.84 g/mol
LogP2.67
Rot. Bonds6

About methyl (2S)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate

methyl (2S)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate (PubChem CID 134924015) has the molecular formula C16H18ClNO4S and a molecular weight of 355.84 g/mol. Its IUPAC name is methyl (2S)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate
PubChem CID134924015
Molecular FormulaC16H18ClNO4S
Molecular Weight355.84 g/mol
Exact Mass355.06
IUPAC Namemethyl (2S)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate
SMILESCC[C@H]1C(=O)N([C@](Cl)(C(C)=O)C(=O)OC)[C@@H]1Sc1ccccc1
InChIInChI=1S/C16H18ClNO4S/c1-4-12-13(20)18(16(17,10(2)19)15(21)22-3)14(12)23-11-8-6-5-7-9-11/h5-9,12,14H,4H2,1-3H3/t12-,14+,16+/m0/s1
InChIKeyUDUZJGYBCGOCGV-JGGQBBKZSA-N
XLogP2.67
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate?
The IUPAC name of methyl (2S)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate (CID 134924015) is methyl (2S)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate?
The canonical SMILES for methyl (2S)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate is CC[C@H]1C(=O)N([C@](Cl)(C(C)=O)C(=O)OC)[C@@H]1Sc1ccccc1.
What is the InChIKey of methyl (2S)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate?
The InChIKey is UDUZJGYBCGOCGV-JGGQBBKZSA-N. The full InChI is InChI=1S/C16H18ClNO4S/c1-4-12-13(20)18(16(17,10(2)19)15(21)22-3)14(12)23-11-8-6-5-7-9-11/h5-9,12,14H,4H2,1-3H3/t12-,14+,16+/m0/s1.
What are the key properties of methyl (2S)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate?
methyl (2S)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate has a molecular weight of 355.84 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate is sourced from PubChem (CID 134924015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).