2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid

C12H14F2N2O3S — CID 60930352

IUPAC2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESNC(CCSCC(=O)Nc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C12H14F2N2O3S/c13-7-1-2-8(14)10(5-7)16-11(17)6-20-4-3-9(15)12(18)19/h1-2,5,9H,3-4,6,15H2,(H,16,17)(H,18,19)
InChIKeyCZJHPVUGFVSANL-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.44
Rot. Bonds7

About 2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid

2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 60930352) has the molecular formula C12H14F2N2O3S and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID60930352
Molecular FormulaC12H14F2N2O3S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC Name2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESNC(CCSCC(=O)Nc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C12H14F2N2O3S/c13-7-1-2-8(14)10(5-7)16-11(17)6-20-4-3-9(15)12(18)19/h1-2,5,9H,3-4,6,15H2,(H,16,17)(H,18,19)
InChIKeyCZJHPVUGFVSANL-UHFFFAOYSA-N
XLogP1.44
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic 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-amino-4-[(2,4-difluorophenyl)methylsulfanyl]butanoic acid
CID 62197014
2-amino-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385247
2-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105354025
(2S)-2-amino-3-[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 93031211
2-amino-3-(2,5-difluoroanilino)propanoic acid
CID 103232824
2-amino-4-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylbutanoic acid
CID 60919401
2-(2-aminophenyl)sulfanyl-N-(2,5-difluorophenyl)acetamide
CID 43249156
2-[4-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylbutylsulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 4215969
2-amino-4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylbutanoic acid
CID 60919629
2-(3-aminopropylsulfanyl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 66216831
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812479
2-[(3-amino-4-pyridinyl)sulfanyl]-N-(2,5-difluorophenyl)acetamide
CID 43299886

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid (CID 60930352) is 2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid is NC(CCSCC(=O)Nc1cc(F)ccc1F)C(=O)O.
What is the InChIKey of 2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is CZJHPVUGFVSANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3S/c13-7-1-2-8(14)10(5-7)16-11(17)6-20-4-3-9(15)12(18)19/h1-2,5,9H,3-4,6,15H2,(H,16,17)(H,18,19).
What are the key properties of 2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid?
2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 304.32 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-(2,5-difluoroanilino)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 60930352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).