2-amino-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]butanoic acid

C12H16N2O5S — CID 60929862

IUPAC2-amino-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]butanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1CSCCC(N)C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-19-11-3-2-9(14(17)18)6-8(11)7-20-5-4-10(13)12(15)16/h2-3,6,10H,4-5,7,13H2,1H3,(H,15,16)
InChIKeyLBIHMWIJHXHCRM-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.64
Rot. Bonds8

About 2-amino-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]butanoic acid

2-amino-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]butanoic acid (PubChem CID 60929862) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-amino-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]butanoic acid
PubChem CID60929862
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name2-amino-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]butanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1CSCCC(N)C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-19-11-3-2-9(14(17)18)6-8(11)7-20-5-4-10(13)12(15)16/h2-3,6,10H,4-5,7,13H2,1H3,(H,15,16)
InChIKeyLBIHMWIJHXHCRM-UHFFFAOYSA-N
XLogP1.64
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
CID 107773108
2-amino-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butanoic acid
CID 60929864
1-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66219193
3-(2-methoxy-5-nitrophenyl)-2,2-dimethylpropanoic acid
CID 62740765
(2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid
CID 83194735
2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]propanoic acid
CID 43247131
2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid
CID 43468781
2-amino-4-(2-methyl-5-nitrophenoxy)butanoic acid
CID 63039221
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237
methyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate
CID 43617637
4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 79524837

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]butanoic acid (CID 60929862) is 2-amino-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]butanoic acid is COc1ccc([N+](=O)[O-])cc1CSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]butanoic acid?
The InChIKey is LBIHMWIJHXHCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-19-11-3-2-9(14(17)18)6-8(11)7-20-5-4-10(13)12(15)16/h2-3,6,10H,4-5,7,13H2,1H3,(H,15,16).
What are the key properties of 2-amino-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]butanoic acid?
2-amino-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]butanoic acid has a molecular weight of 300.34 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 60929862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).