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

C11H14N2O5S — CID 81154996

IUPAC(2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
SMILESCOc1cc(CSC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O5S/c1-18-9-3-7(2-8(4-9)13(16)17)5-19-6-10(12)11(14)15/h2-4,10H,5-6,12H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyMSDKUHQOFIZSHS-JTQLQIEISA-N
MW286.31 g/mol
LogP1.25
Rot. Bonds7

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

(2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid (PubChem CID 81154996) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is (2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
PubChem CID81154996
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name(2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
SMILESCOc1cc(CSC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O5S/c1-18-9-3-7(2-8(4-9)13(16)17)5-19-6-10(12)11(14)15/h2-4,10H,5-6,12H2,1H3,(H,14,15)/t10-/m0/s1
InChIKeyMSDKUHQOFIZSHS-JTQLQIEISA-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

(2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid
CID 106702750
(2S)-2-amino-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
CID 107773108
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
2-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83148806
methyl 2-amino-3-[(4-nitrophenyl)methylsulfanyl]propanoate
CID 6431761
3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one
CID 81155215
3-[(3-methoxy-5-nitrophenyl)methylsulfanylmethyl]azetidine
CID 81154861
2-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butanoic acid
CID 104539577
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
4-bromo-2-[(3-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 81152423
3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 81166304
2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 81150122

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid (CID 81154996) is (2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid is COc1cc(CSC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid?
The InChIKey is MSDKUHQOFIZSHS-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14N2O5S/c1-18-9-3-7(2-8(4-9)13(16)17)5-19-6-10(12)11(14)15/h2-4,10H,5-6,12H2,1H3,(H,14,15)/t10-/m0/s1.
What are the key properties of (2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid?
(2R)-2-amino-3-[(3-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 (2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 81154996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).