(2R)-3-benzylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]propanoic acid

C16H16N2O6S2 — CID 16664003

IUPAC(2R)-3-benzylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)[C@H](CSCc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O6S2/c19-16(20)15(11-25-10-12-4-2-1-3-5-12)17-26(23,24)14-8-6-13(7-9-14)18(21)22/h1-9,15,17H,10-11H2,(H,19,20)/t15-/m0/s1
InChIKeyLGQAPLCKQMVBDQ-HNNXBMFYSA-N
MW396.45 g/mol
LogP2.26
Rot. Bonds9

About (2R)-3-benzylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]propanoic acid

(2R)-3-benzylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]propanoic acid (PubChem CID 16664003) has the molecular formula C16H16N2O6S2 and a molecular weight of 396.45 g/mol. Its IUPAC name is (2R)-3-benzylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-benzylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
PubChem CID16664003
Molecular FormulaC16H16N2O6S2
Molecular Weight396.45 g/mol
Exact Mass396.04
IUPAC Name(2R)-3-benzylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
SMILESO=C(O)[C@H](CSCc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O6S2/c19-16(20)15(11-25-10-12-4-2-1-3-5-12)17-26(23,24)14-8-6-13(7-9-14)18(21)22/h1-9,15,17H,10-11H2,(H,19,20)/t15-/m0/s1
InChIKeyLGQAPLCKQMVBDQ-HNNXBMFYSA-N
XLogP2.26
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.26
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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Frequently Asked Questions

What is the IUPAC name of (2R)-3-benzylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-benzylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]propanoic acid (CID 16664003) is (2R)-3-benzylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-benzylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-benzylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]propanoic acid is O=C(O)[C@H](CSCc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-3-benzylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]propanoic acid?
The InChIKey is LGQAPLCKQMVBDQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H16N2O6S2/c19-16(20)15(11-25-10-12-4-2-1-3-5-12)17-26(23,24)14-8-6-13(7-9-14)18(21)22/h1-9,15,17H,10-11H2,(H,19,20)/t15-/m0/s1.
What are the key properties of (2R)-3-benzylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]propanoic acid?
(2R)-3-benzylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]propanoic acid has a molecular weight of 396.45 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-benzylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 16664003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).