S-phenyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-3-oxo-3-phenylpropanethioate

C21H23NO5S — CID 139121623

IUPACS-phenyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-3-oxo-3-phenylpropanethioate
SMILESCC(C)(C)OC(=O)NO[C@](C)(C(=O)Sc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C21H23NO5S/c1-20(2,3)26-19(25)22-27-21(4,17(23)15-11-7-5-8-12-15)18(24)28-16-13-9-6-10-14-16/h5-14H,1-4H3,(H,22,25)/t21-/m0/s1
InChIKeySQKNAHNZIXAXQQ-NRFANRHFSA-N
MW401.48 g/mol
LogP4.40
Rot. Bonds6

About S-phenyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-3-oxo-3-phenylpropanethioate

S-phenyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-3-oxo-3-phenylpropanethioate (PubChem CID 139121623) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is S-phenyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-3-oxo-3-phenylpropanethioate.

Molecular Properties

Compound NameS-phenyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-3-oxo-3-phenylpropanethioate
PubChem CID139121623
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC NameS-phenyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-3-oxo-3-phenylpropanethioate
SMILESCC(C)(C)OC(=O)NO[C@](C)(C(=O)Sc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C21H23NO5S/c1-20(2,3)26-19(25)22-27-21(4,17(23)15-11-7-5-8-12-15)18(24)28-16-13-9-6-10-14-16/h5-14H,1-4H3,(H,22,25)/t21-/m0/s1
InChIKeySQKNAHNZIXAXQQ-NRFANRHFSA-N
XLogP4.40
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 58517097
tert-butyl N-(1-phenylethenylamino)carbamate
CID 2692506
tert-butyl 3-oxo-3-phenylsulfanylpropanoate
CID 12732828
tert-butyl N-[(Z)-2-phenylsulfanylbut-2-enyl]carbamate
CID 10660338
(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-2-phenylpropanoic acid
CID 125456016
tert-butyl N-[2-(phenyldisulfanyl)ethyl]carbamate
CID 118908988
tert-butyl N-(1-phenylethenyl)carbamate
CID 24881759
benzoic acid;tert-butyl 2-amino-2-methylpropanoate
CID 175229994
tert-butyl N-aminocarbamate;nitro benzoate
CID 174729890
tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate
CID 23303676
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-3-oxo-3-phenylpropanethioate?
The IUPAC name of S-phenyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-3-oxo-3-phenylpropanethioate (CID 139121623) is S-phenyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-3-oxo-3-phenylpropanethioate.
What is the SMILES notation for S-phenyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-3-oxo-3-phenylpropanethioate?
The canonical SMILES for S-phenyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-3-oxo-3-phenylpropanethioate is CC(C)(C)OC(=O)NO[C@](C)(C(=O)Sc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of S-phenyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-3-oxo-3-phenylpropanethioate?
The InChIKey is SQKNAHNZIXAXQQ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-20(2,3)26-19(25)22-27-21(4,17(23)15-11-7-5-8-12-15)18(24)28-16-13-9-6-10-14-16/h5-14H,1-4H3,(H,22,25)/t21-/m0/s1.
What are the key properties of S-phenyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-3-oxo-3-phenylpropanethioate?
S-phenyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-3-oxo-3-phenylpropanethioate has a molecular weight of 401.48 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (2S)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-3-oxo-3-phenylpropanethioate is sourced from PubChem (CID 139121623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).