3-amino-2-(2-nitrophenyl)sulfinylpropanoic acid

C9H10N2O5S — CID 64694034

IUPAC3-amino-2-(2-nitrophenyl)sulfinylpropanoic acid
SMILESNCC(C(=O)O)S(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O5S/c10-5-8(9(12)13)17(16)7-4-2-1-3-6(7)11(14)15/h1-4,8H,5,10H2,(H,12,13)
InChIKeyWORIRSGJTXBICE-UHFFFAOYSA-N
MW258.25 g/mol
LogP0.11
Rot. Bonds5

About 3-amino-2-(2-nitrophenyl)sulfinylpropanoic acid

3-amino-2-(2-nitrophenyl)sulfinylpropanoic acid (PubChem CID 64694034) has the molecular formula C9H10N2O5S and a molecular weight of 258.25 g/mol. Its IUPAC name is 3-amino-2-(2-nitrophenyl)sulfinylpropanoic acid.

Molecular Properties

Compound Name3-amino-2-(2-nitrophenyl)sulfinylpropanoic acid
PubChem CID64694034
Molecular FormulaC9H10N2O5S
Molecular Weight258.25 g/mol
Exact Mass258.03
IUPAC Name3-amino-2-(2-nitrophenyl)sulfinylpropanoic acid
SMILESNCC(C(=O)O)S(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O5S/c10-5-8(9(12)13)17(16)7-4-2-1-3-6(7)11(14)15/h1-4,8H,5,10H2,(H,12,13)
InChIKeyWORIRSGJTXBICE-UHFFFAOYSA-N
XLogP0.11
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 50.11
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

3-methyl-2-(2-nitrophenyl)sulfinylbutanoic acid
CID 61302764
potassium;hydride;2-nitrobenzenesulfinic acid
CID 173256156
4-(2-nitrophenyl)sulfinylbutanoic acid
CID 61303159
sodium;hydride;2-nitrobenzenesulfinic acid
CID 132648001
1-[(R)-chloromethylsulfinyl]-2-nitrobenzene
CID 139084527
phenyl 2-(2-nitrophenyl)sulfinylacetate
CID 698063
N-methyl-2-(2-nitrophenyl)sulfinylpentan-3-amine
CID 64653936
2,2,2-trifluoroethyl 2-(2-nitrophenyl)sulfinylacetate
CID 3546534
2-(2-nitrophenyl)propanedioic acid
CID 18413218
(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100
1-(3-chlorophenyl)-2-(2-nitrophenyl)sulfinylethanone
CID 64640115
3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid
CID 105355842

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2-nitrophenyl)sulfinylpropanoic acid?
The IUPAC name of 3-amino-2-(2-nitrophenyl)sulfinylpropanoic acid (CID 64694034) is 3-amino-2-(2-nitrophenyl)sulfinylpropanoic acid.
What is the SMILES notation for 3-amino-2-(2-nitrophenyl)sulfinylpropanoic acid?
The canonical SMILES for 3-amino-2-(2-nitrophenyl)sulfinylpropanoic acid is NCC(C(=O)O)S(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-amino-2-(2-nitrophenyl)sulfinylpropanoic acid?
The InChIKey is WORIRSGJTXBICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5S/c10-5-8(9(12)13)17(16)7-4-2-1-3-6(7)11(14)15/h1-4,8H,5,10H2,(H,12,13).
What are the key properties of 3-amino-2-(2-nitrophenyl)sulfinylpropanoic acid?
3-amino-2-(2-nitrophenyl)sulfinylpropanoic acid has a molecular weight of 258.25 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2-nitrophenyl)sulfinylpropanoic acid is sourced from PubChem (CID 64694034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).