tert-butyl 4-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate;tert-butyl(trimethyl)-λ4-sulfane;methanol

C26H53N3O8S2 — CID 170970329

IUPACtert-butyl 4-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate;tert-butyl(trimethyl)-λ4-sulfane;methanol
SMILESCC(C)(C)S(C)(C)C.CO.COC(=O)CNC(=O)C(CS)NC(=O)OCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H31N3O7S.C7H18S.CH4O/c1-18(2,3)28-17(25)21-7-5-12(6-8-21)10-27-16(24)20-13(11-29)15(23)19-9-14(22)26-4;1-7(2,3)8(4,5)6;1-2/h12-13,29H,5-11H2,1-4H3,(H,19,23)(H,20,24);1-6H3;2H,1H3
InChIKeyJMKQTMOZXSTVIE-UHFFFAOYSA-N
MW599.86 g/mol
LogP3.03
Rot. Bonds7

About tert-butyl 4-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate;tert-butyl(trimethyl)-λ4-sulfane;methanol

tert-butyl 4-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate;tert-butyl(trimethyl)-λ4-sulfane;methanol (PubChem CID 170970329) has the molecular formula C26H53N3O8S2 and a molecular weight of 599.86 g/mol. Its IUPAC name is tert-butyl 4-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate;tert-butyl(trimethyl)-λ4-sulfane;methanol.

Molecular Properties

Compound Nametert-butyl 4-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate;tert-butyl(trimethyl)-λ4-sulfane;methanol
PubChem CID170970329
Molecular FormulaC26H53N3O8S2
Molecular Weight599.86 g/mol
Exact Mass599.33
IUPAC Nametert-butyl 4-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate;tert-butyl(trimethyl)-λ4-sulfane;methanol
SMILESCC(C)(C)S(C)(C)C.CO.COC(=O)CNC(=O)C(CS)NC(=O)OCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H31N3O7S.C7H18S.CH4O/c1-18(2,3)28-17(25)21-7-5-12(6-8-21)10-27-16(24)20-13(11-29)15(23)19-9-14(22)26-4;1-7(2,3)8(4,5)6;1-2/h12-13,29H,5-11H2,1-4H3,(H,19,23)(H,20,24);1-6H3;2H,1H3
InChIKeyJMKQTMOZXSTVIE-UHFFFAOYSA-N
XLogP3.03
TPSA143.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.86
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate;tert-butyl(trimethyl)-λ4-sulfane;methanol?
The IUPAC name of tert-butyl 4-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate;tert-butyl(trimethyl)-λ4-sulfane;methanol (CID 170970329) is tert-butyl 4-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate;tert-butyl(trimethyl)-λ4-sulfane;methanol.
What is the SMILES notation for tert-butyl 4-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate;tert-butyl(trimethyl)-λ4-sulfane;methanol?
The canonical SMILES for tert-butyl 4-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate;tert-butyl(trimethyl)-λ4-sulfane;methanol is CC(C)(C)S(C)(C)C.CO.COC(=O)CNC(=O)C(CS)NC(=O)OCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate;tert-butyl(trimethyl)-λ4-sulfane;methanol?
The InChIKey is JMKQTMOZXSTVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O7S.C7H18S.CH4O/c1-18(2,3)28-17(25)21-7-5-12(6-8-21)10-27-16(24)20-13(11-29)15(23)19-9-14(22)26-4;1-7(2,3)8(4,5)6;1-2/h12-13,29H,5-11H2,1-4H3,(H,19,23)(H,20,24);1-6H3;2H,1H3.
What are the key properties of tert-butyl 4-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate;tert-butyl(trimethyl)-λ4-sulfane;methanol?
tert-butyl 4-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate;tert-butyl(trimethyl)-λ4-sulfane;methanol has a molecular weight of 599.86 g/mol, XLogP of 3.03, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[(2-methoxy-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyloxymethyl]piperidine-1-carboxylate;tert-butyl(trimethyl)-λ4-sulfane;methanol is sourced from PubChem (CID 170970329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).