2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4-dichloro-N-hydroxybenzeneamine oxide

C11H12Cl2N2O5S — CID 163123903

IUPAC2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4-dichloro-N-hydroxybenzeneamine oxide
SMILESCC(=O)N[C@@H](CSc1c([NH+]([O-])O)ccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C11H12Cl2N2O5S/c1-5(16)14-7(11(17)18)4-21-10-8(15(19)20)3-2-6(12)9(10)13/h2-3,7,15,19H,4H2,1H3,(H,14,16)(H,17,18)/t7-/m0/s1
InChIKeyCNFSDBSABJGVAT-ZETCQYMHSA-N
MW355.20 g/mol
LogP1.08
Rot. Bonds6

About 2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4-dichloro-N-hydroxybenzeneamine oxide

2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4-dichloro-N-hydroxybenzeneamine oxide (PubChem CID 163123903) has the molecular formula C11H12Cl2N2O5S and a molecular weight of 355.20 g/mol. Its IUPAC name is 2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4-dichloro-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4-dichloro-N-hydroxybenzeneamine oxide
PubChem CID163123903
Molecular FormulaC11H12Cl2N2O5S
Molecular Weight355.20 g/mol
Exact Mass353.98
IUPAC Name2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4-dichloro-N-hydroxybenzeneamine oxide
SMILESCC(=O)N[C@@H](CSc1c([NH+]([O-])O)ccc(Cl)c1Cl)C(=O)O
InChIInChI=1S/C11H12Cl2N2O5S/c1-5(16)14-7(11(17)18)4-21-10-8(15(19)20)3-2-6(12)9(10)13/h2-3,7,15,19H,4H2,1H3,(H,14,16)(H,17,18)/t7-/m0/s1
InChIKeyCNFSDBSABJGVAT-ZETCQYMHSA-N
XLogP1.08
TPSA114.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4,5-trichloro-N-hydroxybenzeneamine oxide
CID 163124215
2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid
CID 64583085
2-acetamido-3-(4-amino-2-chlorophenyl)sulfanylpropanoic acid
CID 64583287
2-acetamido-3-(4-amino-3-chlorophenyl)sulfanylpropanoic acid
CID 79149694
2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid
CID 64582885
2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 64583484
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
(2R)-2-acetamido-3-(5-chloro-2-cyanophenyl)sulfanylpropanoic acid
CID 107775382
2-acetamido-3-(4-chloro-2-cyanophenyl)sulfanylpropanoic acid
CID 107768563
(2R)-2-acetamido-3-[(3R)-1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 51568653
(2R)-2-acetamido-3-[2-hydroxy-5-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoic acid
CID 166642233
2-acetamido-3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanoic acid
CID 64581096

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4-dichloro-N-hydroxybenzeneamine oxide?
The IUPAC name of 2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4-dichloro-N-hydroxybenzeneamine oxide (CID 163123903) is 2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4-dichloro-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4-dichloro-N-hydroxybenzeneamine oxide?
The canonical SMILES for 2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4-dichloro-N-hydroxybenzeneamine oxide is CC(=O)N[C@@H](CSc1c([NH+]([O-])O)ccc(Cl)c1Cl)C(=O)O.
What is the InChIKey of 2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4-dichloro-N-hydroxybenzeneamine oxide?
The InChIKey is CNFSDBSABJGVAT-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12Cl2N2O5S/c1-5(16)14-7(11(17)18)4-21-10-8(15(19)20)3-2-6(12)9(10)13/h2-3,7,15,19H,4H2,1H3,(H,14,16)(H,17,18)/t7-/m0/s1.
What are the key properties of 2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4-dichloro-N-hydroxybenzeneamine oxide?
2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4-dichloro-N-hydroxybenzeneamine oxide has a molecular weight of 355.20 g/mol, XLogP of 1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-3,4-dichloro-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163123903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).