2-acetamido-2-(2,4-dinitrophenyl)-3-sulfanylpropanoic acid

C11H11N3O7S — CID 20978541

IUPAC2-acetamido-2-(2,4-dinitrophenyl)-3-sulfanylpropanoic acid
SMILESCC(=O)NC(CS)(C(=O)O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O7S/c1-6(15)12-11(5-22,10(16)17)8-3-2-7(13(18)19)4-9(8)14(20)21/h2-4,22H,5H2,1H3,(H,12,15)(H,16,17)
InChIKeyHYSURRRRDCCQRF-UHFFFAOYSA-N
MW329.29 g/mol
LogP0.85
Rot. Bonds6

About 2-acetamido-2-(2,4-dinitrophenyl)-3-sulfanylpropanoic acid

2-acetamido-2-(2,4-dinitrophenyl)-3-sulfanylpropanoic acid (PubChem CID 20978541) has the molecular formula C11H11N3O7S and a molecular weight of 329.29 g/mol. Its IUPAC name is 2-acetamido-2-(2,4-dinitrophenyl)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-2-(2,4-dinitrophenyl)-3-sulfanylpropanoic acid
PubChem CID20978541
Molecular FormulaC11H11N3O7S
Molecular Weight329.29 g/mol
Exact Mass329.03
IUPAC Name2-acetamido-2-(2,4-dinitrophenyl)-3-sulfanylpropanoic acid
SMILESCC(=O)NC(CS)(C(=O)O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N3O7S/c1-6(15)12-11(5-22,10(16)17)8-3-2-7(13(18)19)4-9(8)14(20)21/h2-4,22H,5H2,1H3,(H,12,15)(H,16,17)
InChIKeyHYSURRRRDCCQRF-UHFFFAOYSA-N
XLogP0.85
TPSA152.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 50.85
H-Bond Donors ≤ 53
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dinitroanilino)-2,2-dimethylpropanoic acid
CID 115427614
2,2-bis(2,4-dinitrophenyl)butanoic acid;ethyl acetate
CID 158895559
2,2-bis(2,4-dinitrophenyl)butanoate
CID 23187076
2-amino-2-(2,4-dinitrophenyl)hexanoic acid
CID 19786233
acetic acid;bis(2,4-dinitrophenol)
CID 88801874
(2,4-dinitrophenyl)hydrazine;propan-2-one
CID 162068337
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
1-(2,4-dinitrophenyl)sulfonyl-2,4-dinitrobenzene;1-phenylethanone
CID 87931041
(2,4-dinitrophenyl)carbamic acid
CID 154114547
2-acetamido-2-[3-[2-[[bis(2-hydroxyethyl)amino]methyl]-5-nitrophenyl]pentan-3-yl]propanedioic acid
CID 53471573
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
2-methyl-2-(2-methyl-5-nitrophenyl)propanoic acid
CID 131526104

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-(2,4-dinitrophenyl)-3-sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-2-(2,4-dinitrophenyl)-3-sulfanylpropanoic acid (CID 20978541) is 2-acetamido-2-(2,4-dinitrophenyl)-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-2-(2,4-dinitrophenyl)-3-sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-2-(2,4-dinitrophenyl)-3-sulfanylpropanoic acid is CC(=O)NC(CS)(C(=O)O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-acetamido-2-(2,4-dinitrophenyl)-3-sulfanylpropanoic acid?
The InChIKey is HYSURRRRDCCQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O7S/c1-6(15)12-11(5-22,10(16)17)8-3-2-7(13(18)19)4-9(8)14(20)21/h2-4,22H,5H2,1H3,(H,12,15)(H,16,17).
What are the key properties of 2-acetamido-2-(2,4-dinitrophenyl)-3-sulfanylpropanoic acid?
2-acetamido-2-(2,4-dinitrophenyl)-3-sulfanylpropanoic acid has a molecular weight of 329.29 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-(2,4-dinitrophenyl)-3-sulfanylpropanoic acid is sourced from PubChem (CID 20978541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).