2-amino-3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid

C10H9N3O7S — CID 65443021

IUPAC2-amino-3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid
SMILESNC(CN1C(=O)c2ccc([N+](=O)[O-])cc2S1(=O)=O)C(=O)O
InChIInChI=1S/C10H9N3O7S/c11-7(10(15)16)4-12-9(14)6-2-1-5(13(17)18)3-8(6)21(12,19)20/h1-3,7H,4,11H2,(H,15,16)
InChIKeyMAYBKCXQFOGEPK-UHFFFAOYSA-N
MW315.26 g/mol
LogP-0.85
Rot. Bonds4

About 2-amino-3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid

2-amino-3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid (PubChem CID 65443021) has the molecular formula C10H9N3O7S and a molecular weight of 315.26 g/mol. Its IUPAC name is 2-amino-3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid
PubChem CID65443021
Molecular FormulaC10H9N3O7S
Molecular Weight315.26 g/mol
Exact Mass315.02
IUPAC Name2-amino-3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid
SMILESNC(CN1C(=O)c2ccc([N+](=O)[O-])cc2S1(=O)=O)C(=O)O
InChIInChI=1S/C10H9N3O7S/c11-7(10(15)16)4-12-9(14)6-2-1-5(13(17)18)3-8(6)21(12,19)20/h1-3,7H,4,11H2,(H,15,16)
InChIKeyMAYBKCXQFOGEPK-UHFFFAOYSA-N
XLogP-0.85
TPSA160.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(3-methyl-2-oxobutyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one
CID 79381510
2-(2,3-dihydroxypropyl)-5-nitro-1,1-dioxo-1,2-benzothiazol-3-one
CID 82850585
N-hydroxy-4-[(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]benzamide
CID 122186716
2-[2-(methylaminomethyl)prop-2-enyl]-6-nitro-1,1-dioxo-1,2-benzothiazol-3-one
CID 103072296
6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one
CID 627605
6-amino-2-(2-ethylbutyl)-1,1-dioxo-1,2-benzothiazol-3-one
CID 82927649
5-nitro-1,1-dioxo-2-(3-oxopentan-2-yl)-1,2-benzothiazol-3-one
CID 64867161
N-(3-nitrophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 4291348
5-nitro-1,1-dioxo-2-[2-(propan-2-ylamino)ethyl]-1,2-benzothiazol-3-one
CID 62388305
(2S)-2-amino-3-(2-iodo-4-nitrophenyl)propanoic acid
CID 54574280
2-[2-(6-carboxy-1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxylic acid
CID 3605604
2-amino-3-(5-nitro-2-pyrrolidin-1-ylphenyl)propanoic acid
CID 170879305

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid?
The IUPAC name of 2-amino-3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid (CID 65443021) is 2-amino-3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid is NC(CN1C(=O)c2ccc([N+](=O)[O-])cc2S1(=O)=O)C(=O)O.
What is the InChIKey of 2-amino-3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid?
The InChIKey is MAYBKCXQFOGEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O7S/c11-7(10(15)16)4-12-9(14)6-2-1-5(13(17)18)3-8(6)21(12,19)20/h1-3,7H,4,11H2,(H,15,16).
What are the key properties of 2-amino-3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid?
2-amino-3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid has a molecular weight of 315.26 g/mol, XLogP of -0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(6-nitro-1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoic acid is sourced from PubChem (CID 65443021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).