(2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid

C10H12N2O6S — CID 28523651

IUPAC(2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
SMILESC[C@H](NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C10H12N2O6S/c1-7(10(13)14)11-19(17,18)6-8-2-4-9(5-3-8)12(15)16/h2-5,7,11H,6H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyHJWXAOTUWXBBQA-ZETCQYMHSA-N
MW288.28 g/mol
LogP0.49
Rot. Bonds6

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

(2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid (PubChem CID 28523651) has the molecular formula C10H12N2O6S and a molecular weight of 288.28 g/mol. Its IUPAC name is (2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
PubChem CID28523651
Molecular FormulaC10H12N2O6S
Molecular Weight288.28 g/mol
Exact Mass288.04
IUPAC Name(2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
SMILESC[C@H](NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C10H12N2O6S/c1-7(10(13)14)11-19(17,18)6-8-2-4-9(5-3-8)12(15)16/h2-5,7,11H,6H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyHJWXAOTUWXBBQA-ZETCQYMHSA-N
XLogP0.49
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 50.49
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

2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid
CID 43631147
2-[(4-fluorophenyl)methylsulfonylamino]propanoic acid
CID 43361295
1-(4-nitrophenyl)-N-pentan-3-ylmethanesulfonamide
CID 47164690
N-(2-aminopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63732751
1-(4-nitrophenyl)-N-pent-1-yn-3-ylmethanesulfonamide
CID 106898730
2-hydroxy-3-[(4-nitrophenyl)methylsulfonylamino]propanamide
CID 107258388
2-[(4-methylphenyl)methyl]-3-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
CID 167887981
1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide
CID 58956310
2-[(4-nitrophenyl)methylsulfonylamino]oxyacetic acid
CID 63915357
N-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide
CID 115302833
(2S)-2-(methylamino)propanoic acid;(4-nitrophenyl)methylazanide;hydrochloride
CID 131739435
N-(1,2-diphenylethyl)-1-(4-nitrophenyl)methanesulfonamide
CID 55598670

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid (CID 28523651) is (2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid is C[C@H](NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid?
The InChIKey is HJWXAOTUWXBBQA-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12N2O6S/c1-7(10(13)14)11-19(17,18)6-8-2-4-9(5-3-8)12(15)16/h2-5,7,11H,6H2,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid?
(2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid has a molecular weight of 288.28 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid is sourced from PubChem (CID 28523651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).