sodium N-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2,6-dideuterio-4-hydroxyphenyl]-2,2,2-trideuterioethanimidate

C13H15N2NaO5S — CID 131667746

IUPACsodium N-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2,6-dideuterio-4-hydroxyphenyl]-2,2,2-trideuterioethanimidate
SMILES[2H]c1cc(O)c(SC[C@H](NC(C)=O)C(=O)O)c([2H])c1/N=C(\[O-])C([2H])([2H])[2H].[Na+]
InChIInChI=1S/C13H16N2O5S.Na/c1-7(16)14-9-3-4-11(18)12(5-9)21-6-10(13(19)20)15-8(2)17;/h3-5,10,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20);/q;+1/p-1/t10-;/m0./s1/i1D3,3D,5D;
InChIKeyJKIDIVFUGFKUBH-SWHSFZNRSA-M
MW339.36 g/mol
LogP-2.51
Rot. Bonds7

About sodium N-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2,6-dideuterio-4-hydroxyphenyl]-2,2,2-trideuterioethanimidate

sodium N-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2,6-dideuterio-4-hydroxyphenyl]-2,2,2-trideuterioethanimidate (PubChem CID 131667746) has the molecular formula C13H15N2NaO5S and a molecular weight of 339.36 g/mol. Its IUPAC name is sodium N-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2,6-dideuterio-4-hydroxyphenyl]-2,2,2-trideuterioethanimidate.

Molecular Properties

Compound Namesodium N-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2,6-dideuterio-4-hydroxyphenyl]-2,2,2-trideuterioethanimidate
PubChem CID131667746
Molecular FormulaC13H15N2NaO5S
Molecular Weight339.36 g/mol
Exact Mass339.09
IUPAC Namesodium N-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2,6-dideuterio-4-hydroxyphenyl]-2,2,2-trideuterioethanimidate
SMILES[2H]c1cc(O)c(SC[C@H](NC(C)=O)C(=O)O)c([2H])c1/N=C(\[O-])C([2H])([2H])[2H].[Na+]
InChIInChI=1S/C13H16N2O5S.Na/c1-7(16)14-9-3-4-11(18)12(5-9)21-6-10(13(19)20)15-8(2)17;/h3-5,10,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20);/q;+1/p-1/t10-;/m0./s1/i1D3,3D,5D;
InChIKeyJKIDIVFUGFKUBH-SWHSFZNRSA-M
XLogP-2.51
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 5-2.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-acetamido-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoic acid
CID 166642233
2-acetamido-3-(4-amino-2-chlorophenyl)sulfanylpropanoic acid
CID 64583287
2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid
CID 64583085
sodium 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate
CID 4248189
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
2-acetamido-3-(3-bromo-2,5-dihydroxyphenyl)sulfanylpropanoic acid
CID 14581769
2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid
CID 64582885
2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 64583484
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4-dichloro-N-hydroxybenzeneamine oxide
CID 163123903
2-acetamido-3-(2-amino-3-methylphenyl)sulfanylpropanoic acid
CID 79146960
2-acetamido-3-[(4-methylphenyl)diazenyl]sulfanylpropanoic acid
CID 4686080

Frequently Asked Questions

What is the IUPAC name of sodium N-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2,6-dideuterio-4-hydroxyphenyl]-2,2,2-trideuterioethanimidate?
The IUPAC name of sodium N-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2,6-dideuterio-4-hydroxyphenyl]-2,2,2-trideuterioethanimidate (CID 131667746) is sodium N-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2,6-dideuterio-4-hydroxyphenyl]-2,2,2-trideuterioethanimidate.
What is the SMILES notation for sodium N-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2,6-dideuterio-4-hydroxyphenyl]-2,2,2-trideuterioethanimidate?
The canonical SMILES for sodium N-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2,6-dideuterio-4-hydroxyphenyl]-2,2,2-trideuterioethanimidate is [2H]c1cc(O)c(SC[C@H](NC(C)=O)C(=O)O)c([2H])c1/N=C(\[O-])C([2H])([2H])[2H].[Na+].
What is the InChIKey of sodium N-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2,6-dideuterio-4-hydroxyphenyl]-2,2,2-trideuterioethanimidate?
The InChIKey is JKIDIVFUGFKUBH-SWHSFZNRSA-M. The full InChI is InChI=1S/C13H16N2O5S.Na/c1-7(16)14-9-3-4-11(18)12(5-9)21-6-10(13(19)20)15-8(2)17;/h3-5,10,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20);/q;+1/p-1/t10-;/m0./s1/i1D3,3D,5D;.
What are the key properties of sodium N-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2,6-dideuterio-4-hydroxyphenyl]-2,2,2-trideuterioethanimidate?
sodium N-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2,6-dideuterio-4-hydroxyphenyl]-2,2,2-trideuterioethanimidate has a molecular weight of 339.36 g/mol, XLogP of -2.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2,6-dideuterio-4-hydroxyphenyl]-2,2,2-trideuterioethanimidate is sourced from PubChem (CID 131667746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).