S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate

C15H21NO3S — CID 59924169

IUPACS-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate
SMILESCC(=O)SC[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C15H21NO3S/c1-11(17)20-10-13(12-8-6-5-7-9-12)16-14(18)19-15(2,3)4/h5-9,13H,10H2,1-4H3,(H,16,18)/t13-/m0/s1
InChIKeyDUQWSQATZLMWHG-ZDUSSCGKSA-N
MW295.40 g/mol
LogP3.53
Rot. Bonds4

About S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate

S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate (PubChem CID 59924169) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate.

Molecular Properties

Compound NameS-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate
PubChem CID59924169
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC NameS-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate
SMILESCC(=O)SC[C@H](NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C15H21NO3S/c1-11(17)20-10-13(12-8-6-5-7-9-12)16-14(18)19-15(2,3)4/h5-9,13H,10H2,1-4H3,(H,16,18)/t13-/m0/s1
InChIKeyDUQWSQATZLMWHG-ZDUSSCGKSA-N
XLogP3.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.53
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-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
CID 11077758
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 56979796
tert-butyl N-[(1S)-2-ethoxy-1-phenylethyl]carbamate
CID 141256411
tert-butyl N-[(1S)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338637
tert-butyl N-[(1R)-4-(methylamino)-4-oxo-1-phenylbutyl]carbamate
CID 95338638
tert-butyl N-[(1R)-1,4-diphenylbut-3-enyl]carbamate
CID 148820696
tert-butyl N-[(1R)-1,3-diphenylbut-3-enyl]carbamate
CID 162418431
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
S-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
CID 140880775
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 142747746
tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]carbamate;tert-butyl N-[(1R)-1-phenylpropyl]carbamate;dichloromethane
CID 123744820

Frequently Asked Questions

What is the IUPAC name of S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate?
The IUPAC name of S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate (CID 59924169) is S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate.
What is the SMILES notation for S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate?
The canonical SMILES for S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate is CC(=O)SC[C@H](NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate?
The InChIKey is DUQWSQATZLMWHG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11(17)20-10-13(12-8-6-5-7-9-12)16-14(18)19-15(2,3)4/h5-9,13H,10H2,1-4H3,(H,16,18)/t13-/m0/s1.
What are the key properties of S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate?
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate has a molecular weight of 295.40 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate is sourced from PubChem (CID 59924169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).