(2R)-2-acetamido-3-[(4-fluorophenyl)carbamoylsulfanyl]propanoic acid

C12H13FN2O4S — CID 53324468

IUPAC(2R)-2-acetamido-3-[(4-fluorophenyl)carbamoylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)Nc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H13FN2O4S/c1-7(16)14-10(11(17)18)6-20-12(19)15-9-4-2-8(13)3-5-9/h2-5,10H,6H2,1H3,(H,14,16)(H,15,19)(H,17,18)/t10-/m0/s1
InChIKeyDADQNZXCYJIYTE-JTQLQIEISA-N
MW300.31 g/mol
LogP1.68
Rot. Bonds5

About (2R)-2-acetamido-3-[(4-fluorophenyl)carbamoylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[(4-fluorophenyl)carbamoylsulfanyl]propanoic acid (PubChem CID 53324468) has the molecular formula C12H13FN2O4S and a molecular weight of 300.31 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(4-fluorophenyl)carbamoylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(4-fluorophenyl)carbamoylsulfanyl]propanoic acid
PubChem CID53324468
Molecular FormulaC12H13FN2O4S
Molecular Weight300.31 g/mol
Exact Mass300.06
IUPAC Name(2R)-2-acetamido-3-[(4-fluorophenyl)carbamoylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSC(=O)Nc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C12H13FN2O4S/c1-7(16)14-10(11(17)18)6-20-12(19)15-9-4-2-8(13)3-5-9/h2-5,10H,6H2,1H3,(H,14,16)(H,15,19)(H,17,18)/t10-/m0/s1
InChIKeyDADQNZXCYJIYTE-JTQLQIEISA-N
XLogP1.68
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2R)-2-acetamido-3-[(4-fluorophenyl)carbamoylsulfanyl]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

Penao
CID 16049815
N-(3-Acetylthio-2-methylpropanoyl)-N-phenylglycine
CID 20285476
(R)-3-(4-(dimethylamino)benzylthio)-2-(2-mercaptoacetamido)propanoic acid
CID 44581454
Acetaminophen-cysteine
CID 83997
Pirfenidone-N-acetylcysteine adduct
CID 156012091
2-Acetylamino-3-(4-(2-acetylamino-2-carboxyethylsulfanylthiocarbonylamino)phenylthiocarbamoylsulfanyl)propionic acid
CID 11504547
S,S'-[1,4-phenylenebis(iminocarbonothioyl)]bis[N-acetyl-l-cysteine]
CID 127035989
(2R)-2-acetamido-3-[(4-chlorophenyl)carbamoylsulfanyl]propanoic acid
CID 15838965
[2-(3,4-Difluoroanilino)-2-oxoethyl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 24980306
[(3-Acetylsulfanyl-2-methyl-propionyl)-(4-fluoro-phenyl)-amino]-acetic acid
CID 44372931
[(3-Acetylsulfanyl-2-methyl-propionyl)-(3-fluoro-phenyl)-amino]-acetic acid
CID 44372953
[(4-Fluoro-phenyl)-(3-mercapto-2-methyl-propionyl)-amino]-acetic acid
CID 44459051

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(4-fluorophenyl)carbamoylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(4-fluorophenyl)carbamoylsulfanyl]propanoic acid (CID 53324468) is (2R)-2-acetamido-3-[(4-fluorophenyl)carbamoylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(4-fluorophenyl)carbamoylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(4-fluorophenyl)carbamoylsulfanyl]propanoic acid is CC(=O)N[C@@H](CSC(=O)Nc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(4-fluorophenyl)carbamoylsulfanyl]propanoic acid?
The InChIKey is DADQNZXCYJIYTE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13FN2O4S/c1-7(16)14-10(11(17)18)6-20-12(19)15-9-4-2-8(13)3-5-9/h2-5,10H,6H2,1H3,(H,14,16)(H,15,19)(H,17,18)/t10-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(4-fluorophenyl)carbamoylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(4-fluorophenyl)carbamoylsulfanyl]propanoic acid has a molecular weight of 300.31 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(4-fluorophenyl)carbamoylsulfanyl]propanoic acid is sourced from PubChem (CID 53324468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).