(2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid

C15H14N2O6S — CID 7019161

IUPAC(2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O6S/c18-15(19)14(10-11-4-2-1-3-5-11)16-24(22,23)13-8-6-12(7-9-13)17(20)21/h1-9,14,16H,10H2,(H,18,19)/t14-/m0/s1
InChIKeyJVHRPLXWZFPXIJ-AWEZNQCLSA-N
MW350.35 g/mol
LogP1.57
Rot. Bonds7

About (2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid

(2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid (PubChem CID 7019161) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is (2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
PubChem CID7019161
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC Name(2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O6S/c18-15(19)14(10-11-4-2-1-3-5-11)16-24(22,23)13-8-6-12(7-9-13)17(20)21/h1-9,14,16H,10H2,(H,18,19)/t14-/m0/s1
InChIKeyJVHRPLXWZFPXIJ-AWEZNQCLSA-N
XLogP1.57
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid (CID 7019161) is (2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is JVHRPLXWZFPXIJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14N2O6S/c18-15(19)14(10-11-4-2-1-3-5-11)16-24(22,23)13-8-6-12(7-9-13)17(20)21/h1-9,14,16H,10H2,(H,18,19)/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid?
(2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 350.35 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 7019161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).