tert-butyl-[2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]ethoxy]sulfanium

C17H33N2O4S+ — CID 163544058

IUPACtert-butyl-[2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]ethoxy]sulfanium
SMILESCC(C)(C)OC(=O)N[C@@H]1CC=C(CNCCO[SH+]C(C)(C)C)OC1
InChIInChI=1S/C17H32N2O4S/c1-16(2,3)23-15(20)19-13-7-8-14(21-12-13)11-18-9-10-22-24-17(4,5)6/h8,13,18H,7,9-12H2,1-6H3,(H,19,20)/p+1/t13-/m1/s1
InChIKeyFDMRKLLAMASHLE-CYBMUJFWSA-O
MW361.53 g/mol
LogP2.32
Rot. Bonds7

About tert-butyl-[2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]ethoxy]sulfanium

tert-butyl-[2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]ethoxy]sulfanium (PubChem CID 163544058) has the molecular formula C17H33N2O4S+ and a molecular weight of 361.53 g/mol. Its IUPAC name is tert-butyl-[2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]ethoxy]sulfanium.

Molecular Properties

Compound Nametert-butyl-[2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]ethoxy]sulfanium
PubChem CID163544058
Molecular FormulaC17H33N2O4S+
Molecular Weight361.53 g/mol
Exact Mass361.22
IUPAC Nametert-butyl-[2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]ethoxy]sulfanium
SMILESCC(C)(C)OC(=O)N[C@@H]1CC=C(CNCCO[SH+]C(C)(C)C)OC1
InChIInChI=1S/C17H32N2O4S/c1-16(2,3)23-15(20)19-13-7-8-14(21-12-13)11-18-9-10-22-24-17(4,5)6/h8,13,18H,7,9-12H2,1-6H3,(H,19,20)/p+1/t13-/m1/s1
InChIKeyFDMRKLLAMASHLE-CYBMUJFWSA-O
XLogP2.32
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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-[2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]ethoxy]sulfanium?
The IUPAC name of tert-butyl-[2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]ethoxy]sulfanium (CID 163544058) is tert-butyl-[2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]ethoxy]sulfanium.
What is the SMILES notation for tert-butyl-[2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]ethoxy]sulfanium?
The canonical SMILES for tert-butyl-[2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]ethoxy]sulfanium is CC(C)(C)OC(=O)N[C@@H]1CC=C(CNCCO[SH+]C(C)(C)C)OC1.
What is the InChIKey of tert-butyl-[2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]ethoxy]sulfanium?
The InChIKey is FDMRKLLAMASHLE-CYBMUJFWSA-O. The full InChI is InChI=1S/C17H32N2O4S/c1-16(2,3)23-15(20)19-13-7-8-14(21-12-13)11-18-9-10-22-24-17(4,5)6/h8,13,18H,7,9-12H2,1-6H3,(H,19,20)/p+1/t13-/m1/s1.
What are the key properties of tert-butyl-[2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]ethoxy]sulfanium?
tert-butyl-[2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]ethoxy]sulfanium has a molecular weight of 361.53 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-yl]methylamino]ethoxy]sulfanium is sourced from PubChem (CID 163544058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).