tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate

C21H37N2O6S+ — CID 57302942

IUPACtert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCC(=O)SCC(CNC(=O)OC(C)(C)C)C(=O)[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C
InChIInChI=1S/C21H36N2O6S/c1-14-10-9-11-23(14,19(27)29-21(6,7)8)17(25)16(13-30-15(2)24)12-22-18(26)28-20(3,4)5/h14,16H,9-13H2,1-8H3/p+1/t14-,16?,23?/m1/s1
InChIKeyHFFHFGNIUDDNAK-OIYNJGKWSA-O
MW445.60 g/mol
LogP3.87
Rot. Bonds5

About tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate

tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate (PubChem CID 57302942) has the molecular formula C21H37N2O6S+ and a molecular weight of 445.60 g/mol. Its IUPAC name is tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
PubChem CID57302942
Molecular FormulaC21H37N2O6S+
Molecular Weight445.60 g/mol
Exact Mass445.24
IUPAC Nametert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCC(=O)SCC(CNC(=O)OC(C)(C)C)C(=O)[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C
InChIInChI=1S/C21H36N2O6S/c1-14-10-9-11-23(14,19(27)29-21(6,7)8)17(25)16(13-30-15(2)24)12-22-18(26)28-20(3,4)5/h14,16H,9-13H2,1-8H3/p+1/t14-,16?,23?/m1/s1
InChIKeyHFFHFGNIUDDNAK-OIYNJGKWSA-O
XLogP3.87
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate (CID 57302942) is tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate is CC(=O)SCC(CNC(=O)OC(C)(C)C)C(=O)[N+]1(C(=O)OC(C)(C)C)CCC[C@H]1C.
What is the InChIKey of tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is HFFHFGNIUDDNAK-OIYNJGKWSA-O. The full InChI is InChI=1S/C21H36N2O6S/c1-14-10-9-11-23(14,19(27)29-21(6,7)8)17(25)16(13-30-15(2)24)12-22-18(26)28-20(3,4)5/h14,16H,9-13H2,1-8H3/p+1/t14-,16?,23?/m1/s1.
What are the key properties of tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 445.60 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[2-(acetylsulfanylmethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-2-methylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 57302942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).