(2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid

C11H14N2O5S — CID 107773108

IUPAC(2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1CSC[C@@H](N)C(=O)O
InChIInChI=1S/C11H14N2O5S/c1-18-10-3-2-8(13(16)17)4-7(10)5-19-6-9(12)11(14)15/h2-4,9H,5-6,12H2,1H3,(H,14,15)/t9-/m1/s1
InChIKeySWSNMCLBJFIFSZ-SECBINFHSA-N
MW286.31 g/mol
LogP1.25
Rot. Bonds7

About (2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid

(2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid (PubChem CID 107773108) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
PubChem CID107773108
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name(2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1CSC[C@@H](N)C(=O)O
InChIInChI=1S/C11H14N2O5S/c1-18-10-3-2-8(13(16)17)4-7(10)5-19-6-9(12)11(14)15/h2-4,9H,5-6,12H2,1H3,(H,14,15)/t9-/m1/s1
InChIKeySWSNMCLBJFIFSZ-SECBINFHSA-N
XLogP1.25
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-amino-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]butanoic acid
CID 60929862
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
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237
methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate
CID 6431761
4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 79524837
1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one
CID 158664219
methyl (2R)-2-amino-3-(2-methoxy-4-nitrophenyl)propanoate
CID 171238011

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid (CID 107773108) is (2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid is COc1ccc([N+](=O)[O-])cc1CSC[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid?
The InChIKey is SWSNMCLBJFIFSZ-SECBINFHSA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-18-10-3-2-8(13(16)17)4-7(10)5-19-6-9(12)11(14)15/h2-4,9H,5-6,12H2,1H3,(H,14,15)/t9-/m1/s1.
What are the key properties of (2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid?
(2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid has a molecular weight of 286.31 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 107773108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).