2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid

C11H11FN2O5S — CID 107768532

IUPAC2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSc1ccc([N+](=O)[O-])cc1F)C(=O)O
InChIInChI=1S/C11H11FN2O5S/c1-6(15)13-9(11(16)17)5-20-10-3-2-7(14(18)19)4-8(10)12/h2-4,9H,5H2,1H3,(H,13,15)(H,16,17)
InChIKeyUNHIRKWVPVJUQP-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.42
Rot. Bonds6

About 2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid

2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid (PubChem CID 107768532) has the molecular formula C11H11FN2O5S and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
PubChem CID107768532
Molecular FormulaC11H11FN2O5S
Molecular Weight302.28 g/mol
Exact Mass302.04
IUPAC Name2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSc1ccc([N+](=O)[O-])cc1F)C(=O)O
InChIInChI=1S/C11H11FN2O5S/c1-6(15)13-9(11(16)17)5-20-10-3-2-7(14(18)19)4-8(10)12/h2-4,9H,5H2,1H3,(H,13,15)(H,16,17)
InChIKeyUNHIRKWVPVJUQP-UHFFFAOYSA-N
XLogP1.42
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.42
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'}

Analyze 2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic 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

2-acetamido-3-(3,5-difluoro-2-nitrophenyl)sulfanylpropanoic acid
CID 107768586
2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
CID 20787700
2-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
CID 43123559
2-acetamido-3-(4-chloro-2-cyanophenyl)sulfanylpropanoic acid
CID 107768563
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid
CID 107768410
(2R)-2-acetamido-3-(5-chloro-2-cyanophenyl)sulfanylpropanoic acid
CID 107775382
2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid
CID 64583085
2-(2-fluoro-4-nitroanilino)pentanoic acid
CID 43631350
3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 62675552
2-acetamido-4-(3-nitrophenyl)-4-oxobutanoic acid
CID 11747938
2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808760

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid (CID 107768532) is 2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid is CC(=O)NC(CSc1ccc([N+](=O)[O-])cc1F)C(=O)O.
What is the InChIKey of 2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid?
The InChIKey is UNHIRKWVPVJUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O5S/c1-6(15)13-9(11(16)17)5-20-10-3-2-7(14(18)19)4-8(10)12/h2-4,9H,5H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid?
2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid has a molecular weight of 302.28 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 107768532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).