tert-butyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(thiophen-3-ylmethyl)carbamoyl]oxyacetate

C18H28N2O6S — CID 22944006

IUPACtert-butyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(thiophen-3-ylmethyl)carbamoyl]oxyacetate
SMILESCN(C(=O)OC(C)(C)C)N(Cc1ccsc1)C(=O)OCC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O6S/c1-17(2,3)25-14(21)11-24-16(23)20(10-13-8-9-27-12-13)19(7)15(22)26-18(4,5)6/h8-9,12H,10-11H2,1-7H3
InChIKeyWGPDZHSRYAXVOG-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.81
Rot. Bonds4

About tert-butyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(thiophen-3-ylmethyl)carbamoyl]oxyacetate

tert-butyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(thiophen-3-ylmethyl)carbamoyl]oxyacetate (PubChem CID 22944006) has the molecular formula C18H28N2O6S and a molecular weight of 400.50 g/mol. Its IUPAC name is tert-butyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(thiophen-3-ylmethyl)carbamoyl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(thiophen-3-ylmethyl)carbamoyl]oxyacetate
PubChem CID22944006
Molecular FormulaC18H28N2O6S
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC Nametert-butyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(thiophen-3-ylmethyl)carbamoyl]oxyacetate
SMILESCN(C(=O)OC(C)(C)C)N(Cc1ccsc1)C(=O)OCC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O6S/c1-17(2,3)25-14(21)11-24-16(23)20(10-13-8-9-27-12-13)19(7)15(22)26-18(4,5)6/h8-9,12H,10-11H2,1-7H3
InChIKeyWGPDZHSRYAXVOG-UHFFFAOYSA-N
XLogP3.81
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[butyl-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]oxyacetate
CID 11794942
tert-butyl N-(4-methoxyphenyl)-N-(thiophen-3-ylmethyl)carbamate
CID 16686776
N,2,2-trimethyl-N-(thiophen-3-ylmethyl)propanamide
CID 39966816
2-ethyl-2-[methyl(thiophen-3-ylmethyl)amino]butanoic acid
CID 114991336
tert-butyl 2-[cyclopropyl(thiophen-3-ylmethyl)amino]propanoate
CID 64687774
2-amino-N,2-dimethyl-N-(thiophen-3-ylmethyl)butanamide
CID 79797348
tert-butyl N-methyl-N-(3-oxo-3-thiophen-3-ylpropyl)carbamate
CID 163320517
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate
CID 162423961
tert-butyl N-methyl-N-[1-(2-thiophen-3-ylacetyl)piperidin-4-yl]carbamate
CID 71647148
2-amino-N-propan-2-yl-N-(thiophen-3-ylmethyl)acetamide
CID 66569001
tert-butyl (3R)-3-hydroxy-4-methyl-3-(2-thiophen-3-ylethyl)pentanoate
CID 10891867
(2S,3S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylbutanoic acid
CID 95476060

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(thiophen-3-ylmethyl)carbamoyl]oxyacetate?
The IUPAC name of tert-butyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(thiophen-3-ylmethyl)carbamoyl]oxyacetate (CID 22944006) is tert-butyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(thiophen-3-ylmethyl)carbamoyl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(thiophen-3-ylmethyl)carbamoyl]oxyacetate?
The canonical SMILES for tert-butyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(thiophen-3-ylmethyl)carbamoyl]oxyacetate is CN(C(=O)OC(C)(C)C)N(Cc1ccsc1)C(=O)OCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(thiophen-3-ylmethyl)carbamoyl]oxyacetate?
The InChIKey is WGPDZHSRYAXVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O6S/c1-17(2,3)25-14(21)11-24-16(23)20(10-13-8-9-27-12-13)19(7)15(22)26-18(4,5)6/h8-9,12H,10-11H2,1-7H3.
What are the key properties of tert-butyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(thiophen-3-ylmethyl)carbamoyl]oxyacetate?
tert-butyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(thiophen-3-ylmethyl)carbamoyl]oxyacetate has a molecular weight of 400.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-(thiophen-3-ylmethyl)carbamoyl]oxyacetate is sourced from PubChem (CID 22944006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).