2-acetamido-3-(3,5-difluoro-2-nitrophenyl)sulfanylpropanoic acid

C11H10F2N2O5S — CID 107768586

IUPAC2-acetamido-3-(3,5-difluoro-2-nitrophenyl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSc1cc(F)cc(F)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H10F2N2O5S/c1-5(16)14-8(11(17)18)4-21-9-3-6(12)2-7(13)10(9)15(19)20/h2-3,8H,4H2,1H3,(H,14,16)(H,17,18)
InChIKeyXFHAQZJGJOERIM-UHFFFAOYSA-N
MW320.27 g/mol
LogP1.55
Rot. Bonds6

About 2-acetamido-3-(3,5-difluoro-2-nitrophenyl)sulfanylpropanoic acid

2-acetamido-3-(3,5-difluoro-2-nitrophenyl)sulfanylpropanoic acid (PubChem CID 107768586) has the molecular formula C11H10F2N2O5S and a molecular weight of 320.27 g/mol. Its IUPAC name is 2-acetamido-3-(3,5-difluoro-2-nitrophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3,5-difluoro-2-nitrophenyl)sulfanylpropanoic acid
PubChem CID107768586
Molecular FormulaC11H10F2N2O5S
Molecular Weight320.27 g/mol
Exact Mass320.03
IUPAC Name2-acetamido-3-(3,5-difluoro-2-nitrophenyl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSc1cc(F)cc(F)c1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H10F2N2O5S/c1-5(16)14-8(11(17)18)4-21-9-3-6(12)2-7(13)10(9)15(19)20/h2-3,8H,4H2,1H3,(H,14,16)(H,17,18)
InChIKeyXFHAQZJGJOERIM-UHFFFAOYSA-N
XLogP1.55
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 51.55
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-(3,5-difluoro-2-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-(2-fluoro-4-nitrophenyl)sulfanylpropanoic acid
CID 107768532
2-(3,5-difluoro-2-nitroanilino)butanedioic acid
CID 115507496
(2R)-2-acetamido-3-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)sulfanylpropanoic acid
CID 107775158
2-acetamido-3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
CID 107768334
2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid
CID 64583085
2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid
CID 107768410
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
(2R)-3-(2-amino-5-fluoro-4-nitrophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164874384
3-(3,5-difluoro-2-nitrophenyl)pentan-2-one
CID 115509946
2-acetamido-3-[(3-bromo-5-nitro-4-pyridinyl)sulfanyl]propanoic acid
CID 107768333
(2R)-2-acetamido-3-(2-cyano-3-fluorophenyl)sulfanylpropanoic acid
CID 107775179
2-acetamido-3-(4-chloro-2-cyanophenyl)sulfanylpropanoic acid
CID 107768563

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3,5-difluoro-2-nitrophenyl)sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-(3,5-difluoro-2-nitrophenyl)sulfanylpropanoic acid (CID 107768586) is 2-acetamido-3-(3,5-difluoro-2-nitrophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(3,5-difluoro-2-nitrophenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(3,5-difluoro-2-nitrophenyl)sulfanylpropanoic acid is CC(=O)NC(CSc1cc(F)cc(F)c1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-acetamido-3-(3,5-difluoro-2-nitrophenyl)sulfanylpropanoic acid?
The InChIKey is XFHAQZJGJOERIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O5S/c1-5(16)14-8(11(17)18)4-21-9-3-6(12)2-7(13)10(9)15(19)20/h2-3,8H,4H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 2-acetamido-3-(3,5-difluoro-2-nitrophenyl)sulfanylpropanoic acid?
2-acetamido-3-(3,5-difluoro-2-nitrophenyl)sulfanylpropanoic acid has a molecular weight of 320.27 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3,5-difluoro-2-nitrophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 107768586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).