2-[(3,5-dinitrophenyl)sulfanylamino]propanoic acid

C9H9N3O6S — CID 24971638

IUPAC2-[(3,5-dinitrophenyl)sulfanylamino]propanoic acid
SMILESCC(NSc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C9H9N3O6S/c1-5(9(13)14)10-19-8-3-6(11(15)16)2-7(4-8)12(17)18/h2-5,10H,1H3,(H,13,14)
InChIKeyQGUIOMGVDNQMII-UHFFFAOYSA-N
MW287.25 g/mol
LogP1.57
Rot. Bonds6

About 2-[(3,5-dinitrophenyl)sulfanylamino]propanoic acid

2-[(3,5-dinitrophenyl)sulfanylamino]propanoic acid (PubChem CID 24971638) has the molecular formula C9H9N3O6S and a molecular weight of 287.25 g/mol. Its IUPAC name is 2-[(3,5-dinitrophenyl)sulfanylamino]propanoic acid.

Molecular Properties

Compound Name2-[(3,5-dinitrophenyl)sulfanylamino]propanoic acid
PubChem CID24971638
Molecular FormulaC9H9N3O6S
Molecular Weight287.25 g/mol
Exact Mass287.02
IUPAC Name2-[(3,5-dinitrophenyl)sulfanylamino]propanoic acid
SMILESCC(NSc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C9H9N3O6S/c1-5(9(13)14)10-19-8-3-6(11(15)16)2-7(4-8)12(17)18/h2-5,10H,1H3,(H,13,14)
InChIKeyQGUIOMGVDNQMII-UHFFFAOYSA-N
XLogP1.57
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 51.57
H-Bond Donors ≤ 52
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3,5-dinitrophenyl)sulfanylamino]propanoic acid 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

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 101209605
2-(3-fluoro-5-nitrophenyl)sulfanyl-3-methylbutanoic acid
CID 105355288
(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride
CID 69175766
(2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid
CID 120964334
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
(2S)-2-[(5-nitro-2-propan-2-ylsulfanylbenzoyl)amino]propanoic acid
CID 120526021
2-[(2-methyl-5-nitrobenzoyl)amino]propanoic acid
CID 61292265
2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 14178524
2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
CID 43123559
(2S)-3-methyl-2-(2,4,6-trinitroanilino)butanoic acid
CID 71355743
3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol
CID 80890381
(2R)-2-[(2-bromo-5-nitrobenzoyl)amino]propanoic acid
CID 78979087

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dinitrophenyl)sulfanylamino]propanoic acid?
The IUPAC name of 2-[(3,5-dinitrophenyl)sulfanylamino]propanoic acid (CID 24971638) is 2-[(3,5-dinitrophenyl)sulfanylamino]propanoic acid.
What is the SMILES notation for 2-[(3,5-dinitrophenyl)sulfanylamino]propanoic acid?
The canonical SMILES for 2-[(3,5-dinitrophenyl)sulfanylamino]propanoic acid is CC(NSc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-[(3,5-dinitrophenyl)sulfanylamino]propanoic acid?
The InChIKey is QGUIOMGVDNQMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O6S/c1-5(9(13)14)10-19-8-3-6(11(15)16)2-7(4-8)12(17)18/h2-5,10H,1H3,(H,13,14).
What are the key properties of 2-[(3,5-dinitrophenyl)sulfanylamino]propanoic acid?
2-[(3,5-dinitrophenyl)sulfanylamino]propanoic acid has a molecular weight of 287.25 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dinitrophenyl)sulfanylamino]propanoic acid is sourced from PubChem (CID 24971638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).