S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate

C14H19NO3S — CID 58517097

IUPACS-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Sc1ccccc1
InChIInChI=1S/C14H19NO3S/c1-10(15-13(17)18-14(2,3)4)12(16)19-11-8-6-5-7-9-11/h5-10H,1-4H3,(H,15,17)
InChIKeyGISJYYGYOVWEMX-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.22
Rot. Bonds3

About S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate

S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate (PubChem CID 58517097) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate.

Molecular Properties

Compound NameS-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
PubChem CID58517097
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC NameS-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
SMILESCC(NC(=O)OC(C)(C)C)C(=O)Sc1ccccc1
InChIInChI=1S/C14H19NO3S/c1-10(15-13(17)18-14(2,3)4)12(16)19-11-8-6-5-7-9-11/h5-10H,1-4H3,(H,15,17)
InChIKeyGISJYYGYOVWEMX-UHFFFAOYSA-N
XLogP3.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-trityl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 175818021
S-phenyl 2-(phenylmethoxycarbonylamino)propanethioate
CID 100973313
S-(4-methylphenyl) (2S,3S)-2-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanethioate
CID 12041288
tert-butyl N-[phenyl(phenylsulfanyl)methyl]carbamate
CID 23303676
tert-butyl N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 26791694
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
tert-butyl N-[1-(2-aminophenyl)-1-oxopropan-2-yl]carbamate
CID 73172540
tert-butyl N-[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091076
[(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462736
S-benzyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanethioate
CID 164673734

Frequently Asked Questions

What is the IUPAC name of S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The IUPAC name of S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate (CID 58517097) is S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate.
What is the SMILES notation for S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The canonical SMILES for S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate is CC(NC(=O)OC(C)(C)C)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The InChIKey is GISJYYGYOVWEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10(15-13(17)18-14(2,3)4)12(16)19-11-8-6-5-7-9-11/h5-10H,1-4H3,(H,15,17).
What are the key properties of S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate has a molecular weight of 281.38 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate is sourced from PubChem (CID 58517097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).