(2S)-2-[(2-methoxy-4-nitrophenyl)sulfonylamino]propanoic acid

C10H12N2O7S — CID 61132115

IUPAC(2S)-2-[(2-methoxy-4-nitrophenyl)sulfonylamino]propanoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C10H12N2O7S/c1-6(10(13)14)11-20(17,18)9-4-3-7(12(15)16)5-8(9)19-2/h3-6,11H,1-2H3,(H,13,14)/t6-/m0/s1
InChIKeyUPHNLEVGSFESCR-LURJTMIESA-N
MW304.28 g/mol
LogP0.35
Rot. Bonds6

About (2S)-2-[(2-methoxy-4-nitrophenyl)sulfonylamino]propanoic acid

(2S)-2-[(2-methoxy-4-nitrophenyl)sulfonylamino]propanoic acid (PubChem CID 61132115) has the molecular formula C10H12N2O7S and a molecular weight of 304.28 g/mol. Its IUPAC name is (2S)-2-[(2-methoxy-4-nitrophenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methoxy-4-nitrophenyl)sulfonylamino]propanoic acid
PubChem CID61132115
Molecular FormulaC10H12N2O7S
Molecular Weight304.28 g/mol
Exact Mass304.04
IUPAC Name(2S)-2-[(2-methoxy-4-nitrophenyl)sulfonylamino]propanoic acid
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C10H12N2O7S/c1-6(10(13)14)11-20(17,18)9-4-3-7(12(15)16)5-8(9)19-2/h3-6,11H,1-2H3,(H,13,14)/t6-/m0/s1
InChIKeyUPHNLEVGSFESCR-LURJTMIESA-N
XLogP0.35
TPSA135.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 50.35
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

N-(4-hydroxy-3-methylbutan-2-yl)-2-methoxy-4-nitrobenzenesulfonamide
CID 115754770
2-methoxy-4-nitro-N-(1-phenylethyl)benzenesulfonamide
CID 42960706
(2R)-2-[(2-fluoro-5-nitrophenyl)sulfonylamino]propanoic acid
CID 54991572
(2R)-3-hydroxy-2-[(2-methoxy-5-nitrophenyl)sulfonylamino]propanoic acid
CID 28544839
(2S)-2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 30080051
2-[(3-nitrophenyl)sulfonylamino]propanoic acid
CID 16785952
N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzenesulfonamide
CID 43501815
N-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide
CID 55689590
N-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 107319404
6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid
CID 13192117
(2R)-2-[(2-methoxy-5-nitrophenyl)methylamino]propanoic acid
CID 83194735
(2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid
CID 62881546

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methoxy-4-nitrophenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2-methoxy-4-nitrophenyl)sulfonylamino]propanoic acid (CID 61132115) is (2S)-2-[(2-methoxy-4-nitrophenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methoxy-4-nitrophenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-methoxy-4-nitrophenyl)sulfonylamino]propanoic acid is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methoxy-4-nitrophenyl)sulfonylamino]propanoic acid?
The InChIKey is UPHNLEVGSFESCR-LURJTMIESA-N. The full InChI is InChI=1S/C10H12N2O7S/c1-6(10(13)14)11-20(17,18)9-4-3-7(12(15)16)5-8(9)19-2/h3-6,11H,1-2H3,(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-[(2-methoxy-4-nitrophenyl)sulfonylamino]propanoic acid?
(2S)-2-[(2-methoxy-4-nitrophenyl)sulfonylamino]propanoic acid has a molecular weight of 304.28 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methoxy-4-nitrophenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 61132115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).