S-(2-acetamidoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate

C12H22N2O4S — CID 44565188

IUPACS-(2-acetamidoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
SMILESCC(=O)NCCSC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4S/c1-8(14-11(17)18-12(3,4)5)10(16)19-7-6-13-9(2)15/h8H,6-7H2,1-5H3,(H,13,15)(H,14,17)/t8-/m0/s1
InChIKeyXDZIAOLWXXHWBC-QMMMGPOBSA-N
MW290.39 g/mol
LogP1.30
Rot. Bonds5

About S-(2-acetamidoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate

S-(2-acetamidoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate (PubChem CID 44565188) has the molecular formula C12H22N2O4S and a molecular weight of 290.39 g/mol. Its IUPAC name is S-(2-acetamidoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
PubChem CID44565188
Molecular FormulaC12H22N2O4S
Molecular Weight290.39 g/mol
Exact Mass290.13
IUPAC NameS-(2-acetamidoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
SMILESCC(=O)NCCSC(=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4S/c1-8(14-11(17)18-12(3,4)5)10(16)19-7-6-13-9(2)15/h8H,6-7H2,1-5H3,(H,13,15)(H,14,17)/t8-/m0/s1
InChIKeyXDZIAOLWXXHWBC-QMMMGPOBSA-N
XLogP1.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The IUPAC name of S-(2-acetamidoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate (CID 44565188) is S-(2-acetamidoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate.
What is the SMILES notation for S-(2-acetamidoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The canonical SMILES for S-(2-acetamidoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate is CC(=O)NCCSC(=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of S-(2-acetamidoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The InChIKey is XDZIAOLWXXHWBC-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-8(14-11(17)18-12(3,4)5)10(16)19-7-6-13-9(2)15/h8H,6-7H2,1-5H3,(H,13,15)(H,14,17)/t8-/m0/s1.
What are the key properties of S-(2-acetamidoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
S-(2-acetamidoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate has a molecular weight of 290.39 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate is sourced from PubChem (CID 44565188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).