3-(naphthalen-1-ylsulfonylamino)-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid

C20H16N2O7S — CID 68507894

IUPAC3-(naphthalen-1-ylsulfonylamino)-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid
SMILESO=C(O)C(Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C20H16N2O7S/c23-19(17(20(24)25)12-13-8-10-15(11-9-13)22(26)27)21-30(28,29)18-7-3-5-14-4-1-2-6-16(14)18/h1-11,17H,12H2,(H,21,23)(H,24,25)
InChIKeyVNLHNMMAVWPBAI-UHFFFAOYSA-N
MW428.42 g/mol
LogP2.50
Rot. Bonds7

About 3-(naphthalen-1-ylsulfonylamino)-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid

3-(naphthalen-1-ylsulfonylamino)-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid (PubChem CID 68507894) has the molecular formula C20H16N2O7S and a molecular weight of 428.42 g/mol. Its IUPAC name is 3-(naphthalen-1-ylsulfonylamino)-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(naphthalen-1-ylsulfonylamino)-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid
PubChem CID68507894
Molecular FormulaC20H16N2O7S
Molecular Weight428.42 g/mol
Exact Mass428.07
IUPAC Name3-(naphthalen-1-ylsulfonylamino)-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid
SMILESO=C(O)C(Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C20H16N2O7S/c23-19(17(20(24)25)12-13-8-10-15(11-9-13)22(26)27)21-30(28,29)18-7-3-5-14-4-1-2-6-16(14)18/h1-11,17H,12H2,(H,21,23)(H,24,25)
InChIKeyVNLHNMMAVWPBAI-UHFFFAOYSA-N
XLogP2.50
TPSA143.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzhydryl-N'-naphthalen-2-ylsulfonyl-2-[(4-nitrophenyl)methyl]propanediamide
CID 68512012
(2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoic acid
CID 22216410
2-[(4-cyanophenyl)methyl]-3-(naphthalen-2-ylsulfonylamino)-3-oxopropanoic acid
CID 68507305
naphthalene-1-carboxylic acid;(4-nitrophenyl)methanesulfonic acid
CID 157344982
N-[(2S)-3-oxo-1-phenylbutan-2-yl]naphthalene-1-sulfonamide
CID 35399383
2-(4-methoxyphenyl)-N-naphthalen-1-ylsulfonylpropanamide
CID 139754163
2-methyl-3-(naphthalen-1-ylsulfonylamino)butanoic acid
CID 114795460
magnesium;2-[(4-nitrophenyl)methyl]propanedioate;dihydrate
CID 139719111
(2S)-2-[(3-nitrophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 40597330
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
2-phenylethyl (2S)-2-(naphthalen-1-ylsulfonylamino)-3-phenylpropanoate
CID 101179363
(2S,3R)-3-amino-2-hydroxy-4-(4-nitrophenyl)butanoic acid
CID 45157639

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-1-ylsulfonylamino)-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid?
The IUPAC name of 3-(naphthalen-1-ylsulfonylamino)-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid (CID 68507894) is 3-(naphthalen-1-ylsulfonylamino)-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-(naphthalen-1-ylsulfonylamino)-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-(naphthalen-1-ylsulfonylamino)-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid is O=C(O)C(Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of 3-(naphthalen-1-ylsulfonylamino)-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid?
The InChIKey is VNLHNMMAVWPBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O7S/c23-19(17(20(24)25)12-13-8-10-15(11-9-13)22(26)27)21-30(28,29)18-7-3-5-14-4-1-2-6-16(14)18/h1-11,17H,12H2,(H,21,23)(H,24,25).
What are the key properties of 3-(naphthalen-1-ylsulfonylamino)-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid?
3-(naphthalen-1-ylsulfonylamino)-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid has a molecular weight of 428.42 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-1-ylsulfonylamino)-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid is sourced from PubChem (CID 68507894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).