2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid

C10H12N2O7S — CID 66166278

IUPAC2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(O)C(=O)O
InChIInChI=1S/C10H12N2O7S/c1-6-2-3-7(12(16)17)4-9(6)20(18,19)11-5-8(13)10(14)15/h2-4,8,11,13H,5H2,1H3,(H,14,15)
InChIKeyJXNFXDZOVMJWQN-UHFFFAOYSA-N
MW304.28 g/mol
LogP-0.37
Rot. Bonds6

About 2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid

2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid (PubChem CID 66166278) has the molecular formula C10H12N2O7S and a molecular weight of 304.28 g/mol. Its IUPAC name is 2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
PubChem CID66166278
Molecular FormulaC10H12N2O7S
Molecular Weight304.28 g/mol
Exact Mass304.04
IUPAC Name2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(O)C(=O)O
InChIInChI=1S/C10H12N2O7S/c1-6-2-3-7(12(16)17)4-9(6)20(18,19)11-5-8(13)10(14)15/h2-4,8,11,13H,5H2,1H3,(H,14,15)
InChIKeyJXNFXDZOVMJWQN-UHFFFAOYSA-N
XLogP-0.37
TPSA146.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
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

(3R)-3-hydroxy-4-[(2-methyl-5-nitrophenyl)sulfonylamino]butanoic acid
CID 129359712
(2S)-3-[(2-chloro-5-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 107835207
2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834036
3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166900
3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 79027133
5-[(2-methyl-5-nitrophenyl)sulfonylamino]pentanoic acid
CID 62034501
2-methyl-5-nitro-N-(2-phenylbutyl)benzenesulfonamide
CID 43029553
3-[(5-acetamido-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66165436
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 90534850
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 121179561
N-(2-amino-2-ethylbutyl)-2-methyl-5-nitrobenzenesulfonamide
CID 115305944

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid?
The IUPAC name of 2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid (CID 66166278) is 2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid?
The InChIKey is JXNFXDZOVMJWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O7S/c1-6-2-3-7(12(16)17)4-9(6)20(18,19)11-5-8(13)10(14)15/h2-4,8,11,13H,5H2,1H3,(H,14,15).
What are the key properties of 2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid?
2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid has a molecular weight of 304.28 g/mol, XLogP of -0.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 66166278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).