2-[(4-methylphenyl)methyl]-3-[(4-nitrophenyl)methylsulfonylamino]propanoic acid

C18H20N2O6S — CID 167887981

IUPAC2-[(4-methylphenyl)methyl]-3-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
SMILESCc1ccc(CC(CNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1
InChIInChI=1S/C18H20N2O6S/c1-13-2-4-14(5-3-13)10-16(18(21)22)11-19-27(25,26)12-15-6-8-17(9-7-15)20(23)24/h2-9,16,19H,10-12H2,1H3,(H,21,22)
InChIKeyDPYZXULSICKUNO-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.27
Rot. Bonds9

About 2-[(4-methylphenyl)methyl]-3-[(4-nitrophenyl)methylsulfonylamino]propanoic acid

2-[(4-methylphenyl)methyl]-3-[(4-nitrophenyl)methylsulfonylamino]propanoic acid (PubChem CID 167887981) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-3-[(4-nitrophenyl)methylsulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-3-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
PubChem CID167887981
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name2-[(4-methylphenyl)methyl]-3-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
SMILESCc1ccc(CC(CNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1
InChIInChI=1S/C18H20N2O6S/c1-13-2-4-14(5-3-13)10-16(18(21)22)11-19-27(25,26)12-15-6-8-17(9-7-15)20(23)24/h2-9,16,19H,10-12H2,1H3,(H,21,22)
InChIKeyDPYZXULSICKUNO-UHFFFAOYSA-N
XLogP2.27
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.27
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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Related Compounds

(2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
CID 28523651
N-(2-aminopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63732751
2-hydroxy-3-[(4-nitrophenyl)methylsulfonylamino]propanamide
CID 107258388
N-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide
CID 115302833
2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid
CID 43631147
1-methyl-4-[(4-nitrophenyl)methylsulfonyl]benzene
CID 800082
2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid
CID 70254208
2-[(4-nitrophenyl)methylsulfonylamino]oxyacetic acid
CID 63915357
4-methyl-N-[2-[(4-methylphenyl)sulfonylamino]-3-(4-nitrophenyl)propyl]benzenesulfonamide
CID 71168481
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide
CID 119976062
1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide
CID 58956310
methyl (2S)-2-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 147483969

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-3-[(4-nitrophenyl)methylsulfonylamino]propanoic acid?
The IUPAC name of 2-[(4-methylphenyl)methyl]-3-[(4-nitrophenyl)methylsulfonylamino]propanoic acid (CID 167887981) is 2-[(4-methylphenyl)methyl]-3-[(4-nitrophenyl)methylsulfonylamino]propanoic acid.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-3-[(4-nitrophenyl)methylsulfonylamino]propanoic acid?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-3-[(4-nitrophenyl)methylsulfonylamino]propanoic acid is Cc1ccc(CC(CNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-3-[(4-nitrophenyl)methylsulfonylamino]propanoic acid?
The InChIKey is DPYZXULSICKUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-13-2-4-14(5-3-13)10-16(18(21)22)11-19-27(25,26)12-15-6-8-17(9-7-15)20(23)24/h2-9,16,19H,10-12H2,1H3,(H,21,22).
What are the key properties of 2-[(4-methylphenyl)methyl]-3-[(4-nitrophenyl)methylsulfonylamino]propanoic acid?
2-[(4-methylphenyl)methyl]-3-[(4-nitrophenyl)methylsulfonylamino]propanoic acid has a molecular weight of 392.43 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-3-[(4-nitrophenyl)methylsulfonylamino]propanoic acid is sourced from PubChem (CID 167887981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).