2-benzyl-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid

C17H17NO4S — CID 22080518

IUPAC2-benzyl-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
SMILESO=C(O)C(CSCc1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIInChI=1S/C17H17NO4S/c19-17(20)15(10-13-4-2-1-3-5-13)12-23-11-14-6-8-16(9-7-14)18(21)22/h1-9,15H,10-12H2,(H,19,20)
InChIKeyNOSAPEUTMDPYOJ-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.77
Rot. Bonds8

About 2-benzyl-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid

2-benzyl-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid (PubChem CID 22080518) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-benzyl-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
PubChem CID22080518
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-benzyl-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
SMILESO=C(O)C(CSCc1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIInChI=1S/C17H17NO4S/c19-17(20)15(10-13-4-2-1-3-5-13)12-23-11-14-6-8-16(9-7-14)18(21)22/h1-9,15H,10-12H2,(H,19,20)
InChIKeyNOSAPEUTMDPYOJ-UHFFFAOYSA-N
XLogP3.77
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
CID 20787700
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
2-(benzylsulfanylmethyl)butanoic acid
CID 57071820
2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid
CID 70254208
2-(benzylsulfanylmethyl)-5-phenylpentanoic acid
CID 18533017
(4-nitrophenyl) 2-benzylsulfanylacetate
CID 14410541
2-benzyl-3-(2-cyanoethylsulfanyl)propanoic acid
CID 22080601
[(1S)-2-(4-nitrophenyl)-1-phenylethyl] hydrogen carbonate
CID 155682316
methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate
CID 6431761
[4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol
CID 83518630
(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-benzyl-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid (CID 22080518) is 2-benzyl-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-benzyl-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid is O=C(O)C(CSCc1ccc([N+](=O)[O-])cc1)Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid?
The InChIKey is NOSAPEUTMDPYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c19-17(20)15(10-13-4-2-1-3-5-13)12-23-11-14-6-8-16(9-7-14)18(21)22/h1-9,15H,10-12H2,(H,19,20).
What are the key properties of 2-benzyl-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid?
2-benzyl-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid has a molecular weight of 331.39 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 22080518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).