(2R)-2-amino-3-(4-bromo-2-nitrophenyl)sulfonylpropanoic acid

C9H9BrN2O6S — CID 11110967

IUPAC(2R)-2-amino-3-(4-bromo-2-nitrophenyl)sulfonylpropanoic acid
SMILESN[C@@H](CS(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H9BrN2O6S/c10-5-1-2-8(7(3-5)12(15)16)19(17,18)4-6(11)9(13)14/h1-3,6H,4,11H2,(H,13,14)/t6-/m0/s1
InChIKeyHYQPNOWQOCPWQV-LURJTMIESA-N
MW353.15 g/mol
LogP0.54
Rot. Bonds5

About (2R)-2-amino-3-(4-bromo-2-nitrophenyl)sulfonylpropanoic acid

(2R)-2-amino-3-(4-bromo-2-nitrophenyl)sulfonylpropanoic acid (PubChem CID 11110967) has the molecular formula C9H9BrN2O6S and a molecular weight of 353.15 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-bromo-2-nitrophenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-bromo-2-nitrophenyl)sulfonylpropanoic acid
PubChem CID11110967
Molecular FormulaC9H9BrN2O6S
Molecular Weight353.15 g/mol
Exact Mass351.94
IUPAC Name(2R)-2-amino-3-(4-bromo-2-nitrophenyl)sulfonylpropanoic acid
SMILESN[C@@H](CS(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C9H9BrN2O6S/c10-5-1-2-8(7(3-5)12(15)16)19(17,18)4-6(11)9(13)14/h1-3,6H,4,11H2,(H,13,14)/t6-/m0/s1
InChIKeyHYQPNOWQOCPWQV-LURJTMIESA-N
XLogP0.54
TPSA140.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.15
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-amino-3-(4-bromo-2-methyl-6-nitrophenoxy)propanoic acid
CID 79844114
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CID 65341666
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CID 114380687

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-bromo-2-nitrophenyl)sulfonylpropanoic acid?
The IUPAC name of (2R)-2-amino-3-(4-bromo-2-nitrophenyl)sulfonylpropanoic acid (CID 11110967) is (2R)-2-amino-3-(4-bromo-2-nitrophenyl)sulfonylpropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(4-bromo-2-nitrophenyl)sulfonylpropanoic acid?
The canonical SMILES for (2R)-2-amino-3-(4-bromo-2-nitrophenyl)sulfonylpropanoic acid is N[C@@H](CS(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(4-bromo-2-nitrophenyl)sulfonylpropanoic acid?
The InChIKey is HYQPNOWQOCPWQV-LURJTMIESA-N. The full InChI is InChI=1S/C9H9BrN2O6S/c10-5-1-2-8(7(3-5)12(15)16)19(17,18)4-6(11)9(13)14/h1-3,6H,4,11H2,(H,13,14)/t6-/m0/s1.
What are the key properties of (2R)-2-amino-3-(4-bromo-2-nitrophenyl)sulfonylpropanoic acid?
(2R)-2-amino-3-(4-bromo-2-nitrophenyl)sulfonylpropanoic acid has a molecular weight of 353.15 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(4-bromo-2-nitrophenyl)sulfonylpropanoic acid is sourced from PubChem (CID 11110967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).