3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid

C11H15N3O6S — CID 175359494

IUPAC3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid
SMILESCN(C(C)(CN)C(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O6S/c1-11(7-12,10(15)16)13(2)21(19,20)9-6-4-3-5-8(9)14(17)18/h3-6H,7,12H2,1-2H3,(H,15,16)
InChIKeyMQRLUIQBAJYDKM-UHFFFAOYSA-N
MW317.32 g/mol
LogP0.02
Rot. Bonds6

About 3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid

3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid (PubChem CID 175359494) has the molecular formula C11H15N3O6S and a molecular weight of 317.32 g/mol. Its IUPAC name is 3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid
PubChem CID175359494
Molecular FormulaC11H15N3O6S
Molecular Weight317.32 g/mol
Exact Mass317.07
IUPAC Name3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid
SMILESCN(C(C)(CN)C(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O6S/c1-11(7-12,10(15)16)13(2)21(19,20)9-6-4-3-5-8(9)14(17)18/h3-6H,7,12H2,1-2H3,(H,15,16)
InChIKeyMQRLUIQBAJYDKM-UHFFFAOYSA-N
XLogP0.02
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 50.02
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-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid
CID 178134973
2-methyl-2-[methyl-(2-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 62817099
[2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid
CID 135124192
(2S)-3,3-dimethyl-2-[methyl-(2-nitrophenyl)sulfonylamino]butanoyl chloride
CID 159118869
N-benzyl-N-(2-nitrophenyl)sulfonylacetamide
CID 101350164
3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid
CID 59620493
2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide
CID 90809948
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
N,N-diethyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173681
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 10500709

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid (CID 175359494) is 3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid is CN(C(C)(CN)C(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid?
The InChIKey is MQRLUIQBAJYDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O6S/c1-11(7-12,10(15)16)13(2)21(19,20)9-6-4-3-5-8(9)14(17)18/h3-6H,7,12H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid?
3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid has a molecular weight of 317.32 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 175359494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).