lithium 3-[2-(dimethylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C12H23LiN2O4S — CID 146155631

IUPAClithium 3-[2-(dimethylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCN(C)CCSCC(NC(=O)OC(C)(C)C)C(=O)[O-].[Li+]
InChIInChI=1S/C12H24N2O4S.Li/c1-12(2,3)18-11(17)13-9(10(15)16)8-19-7-6-14(4)5;/h9H,6-8H2,1-5H3,(H,13,17)(H,15,16);/q;+1/p-1
InChIKeyRHMQUBOAFLBEKC-UHFFFAOYSA-M
MW298.33 g/mol
LogP-3.07
Rot. Bonds7

About lithium 3-[2-(dimethylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

lithium 3-[2-(dimethylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 146155631) has the molecular formula C12H23LiN2O4S and a molecular weight of 298.33 g/mol. Its IUPAC name is lithium 3-[2-(dimethylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namelithium 3-[2-(dimethylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID146155631
Molecular FormulaC12H23LiN2O4S
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Namelithium 3-[2-(dimethylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCN(C)CCSCC(NC(=O)OC(C)(C)C)C(=O)[O-].[Li+]
InChIInChI=1S/C12H24N2O4S.Li/c1-12(2,3)18-11(17)13-9(10(15)16)8-19-7-6-14(4)5;/h9H,6-8H2,1-5H3,(H,13,17)(H,15,16);/q;+1/p-1
InChIKeyRHMQUBOAFLBEKC-UHFFFAOYSA-M
XLogP-3.07
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 5-3.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 3-[2-(dimethylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of lithium 3-[2-(dimethylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 146155631) is lithium 3-[2-(dimethylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for lithium 3-[2-(dimethylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for lithium 3-[2-(dimethylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CN(C)CCSCC(NC(=O)OC(C)(C)C)C(=O)[O-].[Li+].
What is the InChIKey of lithium 3-[2-(dimethylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is RHMQUBOAFLBEKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H24N2O4S.Li/c1-12(2,3)18-11(17)13-9(10(15)16)8-19-7-6-14(4)5;/h9H,6-8H2,1-5H3,(H,13,17)(H,15,16);/q;+1/p-1.
What are the key properties of lithium 3-[2-(dimethylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
lithium 3-[2-(dimethylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 298.33 g/mol, XLogP of -3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3-[2-(dimethylamino)ethylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 146155631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).