(3S)-3-[(4-nitro-2-phenylmethoxyphenyl)sulfonylamino]-4-oxobutanoic acid

C17H16N2O8S — CID 142184843

IUPAC(3S)-3-[(4-nitro-2-phenylmethoxyphenyl)sulfonylamino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C17H16N2O8S/c20-10-13(8-17(21)22)18-28(25,26)16-7-6-14(19(23)24)9-15(16)27-11-12-4-2-1-3-5-12/h1-7,9-10,13,18H,8,11H2,(H,21,22)/t13-/m0/s1
InChIKeyOJDTULWXHSTSTJ-ZDUSSCGKSA-N
MW408.39 g/mol
LogP1.49
Rot. Bonds10

About (3S)-3-[(4-nitro-2-phenylmethoxyphenyl)sulfonylamino]-4-oxobutanoic acid

(3S)-3-[(4-nitro-2-phenylmethoxyphenyl)sulfonylamino]-4-oxobutanoic acid (PubChem CID 142184843) has the molecular formula C17H16N2O8S and a molecular weight of 408.39 g/mol. Its IUPAC name is (3S)-3-[(4-nitro-2-phenylmethoxyphenyl)sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[(4-nitro-2-phenylmethoxyphenyl)sulfonylamino]-4-oxobutanoic acid
PubChem CID142184843
Molecular FormulaC17H16N2O8S
Molecular Weight408.39 g/mol
Exact Mass408.06
IUPAC Name(3S)-3-[(4-nitro-2-phenylmethoxyphenyl)sulfonylamino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C17H16N2O8S/c20-10-13(8-17(21)22)18-28(25,26)16-7-6-14(19(23)24)9-15(16)27-11-12-4-2-1-3-5-12/h1-7,9-10,13,18H,8,11H2,(H,21,22)/t13-/m0/s1
InChIKeyOJDTULWXHSTSTJ-ZDUSSCGKSA-N
XLogP1.49
TPSA152.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (3S)-3-[(4-nitro-2-phenylmethoxyphenyl)sulfonylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[(4-nitro-2-phenylmethoxyphenyl)sulfonylamino]-4-oxobutanoic acid (CID 142184843) is (3S)-3-[(4-nitro-2-phenylmethoxyphenyl)sulfonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[(4-nitro-2-phenylmethoxyphenyl)sulfonylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[(4-nitro-2-phenylmethoxyphenyl)sulfonylamino]-4-oxobutanoic acid is O=C[C@H](CC(=O)O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1OCc1ccccc1.
What is the InChIKey of (3S)-3-[(4-nitro-2-phenylmethoxyphenyl)sulfonylamino]-4-oxobutanoic acid?
The InChIKey is OJDTULWXHSTSTJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16N2O8S/c20-10-13(8-17(21)22)18-28(25,26)16-7-6-14(19(23)24)9-15(16)27-11-12-4-2-1-3-5-12/h1-7,9-10,13,18H,8,11H2,(H,21,22)/t13-/m0/s1.
What are the key properties of (3S)-3-[(4-nitro-2-phenylmethoxyphenyl)sulfonylamino]-4-oxobutanoic acid?
(3S)-3-[(4-nitro-2-phenylmethoxyphenyl)sulfonylamino]-4-oxobutanoic acid has a molecular weight of 408.39 g/mol, XLogP of 1.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-nitro-2-phenylmethoxyphenyl)sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 142184843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).