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

C14H19NO3S — CID 86659320

IUPACS-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
SMILESC[C@H](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)/t10-/m0/s1
InChIKeyGISJYYGYOVWEMX-JTQLQIEISA-N
MW281.38 g/mol
LogP3.22
Rot. Bonds3

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

S-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate (PubChem CID 86659320) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is S-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate.

Molecular Properties

Compound NameS-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
PubChem CID86659320
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC NameS-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
SMILESC[C@H](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)/t10-/m0/s1
InChIKeyGISJYYGYOVWEMX-JTQLQIEISA-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

tert-butyl N-(2-(imino(oxo)phenyl-lambda6-sulfanyl)ethyl)carbamate
CID 138987821
BocAlaSBn
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tert-butyl (R)-(4-oxo-1-(phenylthio)butan-2-yl)carbamate
CID 125496399
methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132522483
(2S)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10591425
2-tert-Butoxycarbonylamino-3-(4-fluoro-phenylsulfanyl)-propionic Acid
CID 23256335
tert-butyl N-[3-(4-fluorophenyl)sulfanylpropyl]carbamate
CID 58818212
tert-butyl N-[(2S)-1-(4-fluorophenyl)sulfanylpentan-2-yl]carbamate
CID 59125348
tert-butyl N-[(2R)-1-(4-fluorophenyl)sulfanylpentan-2-yl]carbamate
CID 60110671
2-tert-Butoxycarbonylamino-3-(4-fluoro-phenylsulfanyl)-propionic Acid Methyl Ester
CID 69853553
tert-butyl N-[2-(4-fluorophenyl)sulfanylcyclobutyl]carbamate
CID 134203643
tert-butyl N-[3-(4-fluorophenyl)sulfinylpropyl]carbamate
CID 142223161

Frequently Asked Questions

What is the IUPAC name of S-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The IUPAC name of S-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate (CID 86659320) is S-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate.
What is the SMILES notation for S-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The canonical SMILES for S-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The InChIKey is GISJYYGYOVWEMX-JTQLQIEISA-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)/t10-/m0/s1.
What are the key properties of S-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
S-phenyl (2S)-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 (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate is sourced from PubChem (CID 86659320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).