S-morpholin-4-yl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioate

C13H24N2O4S — CID 19753836

IUPACS-morpholin-4-yl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioate
SMILESCN(CCC(=O)SN1CCOCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O4S/c1-13(2,3)19-12(17)14(4)6-5-11(16)20-15-7-9-18-10-8-15/h5-10H2,1-4H3
InChIKeyTXVBWNPHQQRZPC-UHFFFAOYSA-N
MW304.41 g/mol
LogP1.75
Rot. Bonds4

About S-morpholin-4-yl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioate

S-morpholin-4-yl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioate (PubChem CID 19753836) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is S-morpholin-4-yl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioate.

Molecular Properties

Compound NameS-morpholin-4-yl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioate
PubChem CID19753836
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC NameS-morpholin-4-yl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioate
SMILESCN(CCC(=O)SN1CCOCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O4S/c1-13(2,3)19-12(17)14(4)6-5-11(16)20-15-7-9-18-10-8-15/h5-10H2,1-4H3
InChIKeyTXVBWNPHQQRZPC-UHFFFAOYSA-N
XLogP1.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-morpholin-4-yl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioate?
The IUPAC name of S-morpholin-4-yl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioate (CID 19753836) is S-morpholin-4-yl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioate.
What is the SMILES notation for S-morpholin-4-yl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioate?
The canonical SMILES for S-morpholin-4-yl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioate is CN(CCC(=O)SN1CCOCC1)C(=O)OC(C)(C)C.
What is the InChIKey of S-morpholin-4-yl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioate?
The InChIKey is TXVBWNPHQQRZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-13(2,3)19-12(17)14(4)6-5-11(16)20-15-7-9-18-10-8-15/h5-10H2,1-4H3.
What are the key properties of S-morpholin-4-yl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioate?
S-morpholin-4-yl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioate has a molecular weight of 304.41 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-morpholin-4-yl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanethioate is sourced from PubChem (CID 19753836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).