(4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate

C11H14N2O6S — CID 143782426

IUPAC(4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate
SMILESCCC[C@H](N)C(=O)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O6S/c1-2-3-10(12)11(14)19-20(17,18)9-6-4-8(5-7-9)13(15)16/h4-7,10H,2-3,12H2,1H3/t10-/m0/s1
InChIKeyDSVYPMTYDVJZBJ-JTQLQIEISA-N
MW302.31 g/mol
LogP0.95
Rot. Bonds6

About (4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate

(4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate (PubChem CID 143782426) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is (4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate.

Molecular Properties

Compound Name(4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate
PubChem CID143782426
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC Name(4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate
SMILESCCC[C@H](N)C(=O)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O6S/c1-2-3-10(12)11(14)19-20(17,18)9-6-4-8(5-7-9)13(15)16/h4-7,10H,2-3,12H2,1H3/t10-/m0/s1
InChIKeyDSVYPMTYDVJZBJ-JTQLQIEISA-N
XLogP0.95
TPSA129.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate
CID 15720928
1-(4-nitrophenyl)sulfonylpentan-2-amine
CID 64645710
(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate
CID 175192031
ethyl 3-(4-nitrophenyl)sulfonyloxy-2-oxobutanoate
CID 10687930
ethyl 2-amino-4-(4-nitrophenoxy)butanoate
CID 63039415
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate
CID 63034104
ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate
CID 7219295
ethyl 2-fluoro-2-(4-nitrophenyl)acetate
CID 132529905
ethyl 5-methyl-3-(4-nitrophenyl)sulfonyloxy-2-oxohexanoate
CID 10643073
1-(4-nitrophenyl)sulfanylpentan-2-amine
CID 64611764
benzenesulfonyl 4-nitrobenzoate
CID 11197556

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate?
The IUPAC name of (4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate (CID 143782426) is (4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate.
What is the SMILES notation for (4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate?
The canonical SMILES for (4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate is CCC[C@H](N)C(=O)OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate?
The InChIKey is DSVYPMTYDVJZBJ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-2-3-10(12)11(14)19-20(17,18)9-6-4-8(5-7-9)13(15)16/h4-7,10H,2-3,12H2,1H3/t10-/m0/s1.
What are the key properties of (4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate?
(4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate has a molecular weight of 302.31 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)sulfonyl (2S)-2-aminopentanoate is sourced from PubChem (CID 143782426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).