trans-ethyl (1S,2S)-2-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]propyl]cyclopropane-1-carboxylate

C16H28N2O5S — CID 176564841

IUPACtrans-ethyl (1S,2S)-2-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]propyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1[C@@H](CCOC)NC(=S)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5S/c1-6-22-13(19)11-9-10(11)12(7-8-21-5)17-14(24)18-15(20)23-16(2,3)4/h10-12H,6-9H2,1-5H3,(H2,17,18,20,24)/t10-,11-,12+/m0/s1
InChIKeyIGJVTNPNYVWCRU-SDDRHHMPSA-N
MW360.48 g/mol
LogP1.99
Rot. Bonds7

About trans-ethyl (1S,2S)-2-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]propyl]cyclopropane-1-carboxylate

trans-ethyl (1S,2S)-2-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]propyl]cyclopropane-1-carboxylate (PubChem CID 176564841) has the molecular formula C16H28N2O5S and a molecular weight of 360.48 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-2-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]propyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-2-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]propyl]cyclopropane-1-carboxylate
PubChem CID176564841
Molecular FormulaC16H28N2O5S
Molecular Weight360.48 g/mol
Exact Mass360.17
IUPAC Nametrans-ethyl (1S,2S)-2-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]propyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1[C@@H](CCOC)NC(=S)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5S/c1-6-22-13(19)11-9-10(11)12(7-8-21-5)17-14(24)18-15(20)23-16(2,3)4/h10-12H,6-9H2,1-5H3,(H2,17,18,20,24)/t10-,11-,12+/m0/s1
InChIKeyIGJVTNPNYVWCRU-SDDRHHMPSA-N
XLogP1.99
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 102420535
ethyl (1R,2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopentane-1-carboxylate
CID 134837198
tert-butyl N-ethoxycarbothioylcarbamate
CID 130015339
ethyl (1S,2S,3S,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclopentane-1-carboxylate
CID 134837030
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylsulfinamoyl]cyclopropane-1-carboxylate
CID 155013029
trans-ethyl (1S,2S)-2-(difluoromethyl)cyclopropane-1-carboxylate
CID 131213145
cis-ethyl (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 53393786
ethyl 1-(2-methoxyethyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylate
CID 175559350
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
tert-butyl 2-(diethoxymethyl)cyclopropane-1-carboxylate
CID 139889594
tert-butyl carbamate;ethyl 2-ethenylcyclopropane-1-carboxylate
CID 143394150
ethyl (2S)-3-hydroxy-2-[[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioyl]amino]propanoate
CID 10498054

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-2-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]propyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-2-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]propyl]cyclopropane-1-carboxylate (CID 176564841) is trans-ethyl (1S,2S)-2-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]propyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-2-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]propyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-2-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]propyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1C[C@@H]1[C@@H](CCOC)NC(=S)NC(=O)OC(C)(C)C.
What is the InChIKey of trans-ethyl (1S,2S)-2-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]propyl]cyclopropane-1-carboxylate?
The InChIKey is IGJVTNPNYVWCRU-SDDRHHMPSA-N. The full InChI is InChI=1S/C16H28N2O5S/c1-6-22-13(19)11-9-10(11)12(7-8-21-5)17-14(24)18-15(20)23-16(2,3)4/h10-12H,6-9H2,1-5H3,(H2,17,18,20,24)/t10-,11-,12+/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-2-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]propyl]cyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-2-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]propyl]cyclopropane-1-carboxylate has a molecular weight of 360.48 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-2-[(1R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioylamino]propyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 176564841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).