(2S)-2-amino-3-[4-(1-oxidoaziridin-1-ium-1-yl)sulfonyloxyphenyl]propanoic acid

C11H14N2O6S — CID 163973017

IUPAC(2S)-2-amino-3-[4-(1-oxidoaziridin-1-ium-1-yl)sulfonyloxyphenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(OS(=O)(=O)[N+]2([O-])CC2)cc1)C(=O)O
InChIInChI=1S/C11H14N2O6S/c12-10(11(14)15)7-8-1-3-9(4-2-8)19-20(17,18)13(16)5-6-13/h1-4,10H,5-7,12H2,(H,14,15)/t10-/m0/s1
InChIKeySRQSBUCAEDMFHH-JTQLQIEISA-N
MW302.31 g/mol
LogP-0.41
Rot. Bonds6

About (2S)-2-amino-3-[4-(1-oxidoaziridin-1-ium-1-yl)sulfonyloxyphenyl]propanoic acid

(2S)-2-amino-3-[4-(1-oxidoaziridin-1-ium-1-yl)sulfonyloxyphenyl]propanoic acid (PubChem CID 163973017) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(1-oxidoaziridin-1-ium-1-yl)sulfonyloxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(1-oxidoaziridin-1-ium-1-yl)sulfonyloxyphenyl]propanoic acid
PubChem CID163973017
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name(2S)-2-amino-3-[4-(1-oxidoaziridin-1-ium-1-yl)sulfonyloxyphenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(OS(=O)(=O)[N+]2([O-])CC2)cc1)C(=O)O
InChIInChI=1S/C11H14N2O6S/c12-10(11(14)15)7-8-1-3-9(4-2-8)19-20(17,18)13(16)5-6-13/h1-4,10H,5-7,12H2,(H,14,15)/t10-/m0/s1
InChIKeySRQSBUCAEDMFHH-JTQLQIEISA-N
XLogP-0.41
TPSA129.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(4-fluorosulfonyloxyphenyl)propanoic acid
CID 130202342
disodium;(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid;hydride
CID 174818763
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide
CID 159230328
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
2-amino-3-(4-sulfooxyphenyl)propanoic acid;butan-1-amine
CID 174666785
(2S)-3-[4-[3-[4-[(2S)-2-amino-2-carboxyethyl]phenoxy]sulfonylpropylsulfonyloxy]phenyl]-2-methylpropanoic acid
CID 118391030
(2S)-2-amino-3-(4-nitrooxyphenyl)propanoic acid;silver
CID 174523785
2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid
CID 51049475
[4-[(2S)-2,3-diamino-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 175201724
sodium (2S)-2-amino-3-(4-sulfooxyphenyl)propanoate
CID 90477918
(2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid
CID 131769814
(2S)-2-amino-3-[4-(fluoromethylsulfonyl)phenyl]propanoic acid
CID 70366843

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(1-oxidoaziridin-1-ium-1-yl)sulfonyloxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(1-oxidoaziridin-1-ium-1-yl)sulfonyloxyphenyl]propanoic acid (CID 163973017) is (2S)-2-amino-3-[4-(1-oxidoaziridin-1-ium-1-yl)sulfonyloxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(1-oxidoaziridin-1-ium-1-yl)sulfonyloxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(1-oxidoaziridin-1-ium-1-yl)sulfonyloxyphenyl]propanoic acid is N[C@@H](Cc1ccc(OS(=O)(=O)[N+]2([O-])CC2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-(1-oxidoaziridin-1-ium-1-yl)sulfonyloxyphenyl]propanoic acid?
The InChIKey is SRQSBUCAEDMFHH-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14N2O6S/c12-10(11(14)15)7-8-1-3-9(4-2-8)19-20(17,18)13(16)5-6-13/h1-4,10H,5-7,12H2,(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(1-oxidoaziridin-1-ium-1-yl)sulfonyloxyphenyl]propanoic acid?
(2S)-2-amino-3-[4-(1-oxidoaziridin-1-ium-1-yl)sulfonyloxyphenyl]propanoic acid has a molecular weight of 302.31 g/mol, XLogP of -0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(1-oxidoaziridin-1-ium-1-yl)sulfonyloxyphenyl]propanoic acid is sourced from PubChem (CID 163973017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).