2-amino-4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid

C12H14ClFN2O3S — CID 60930473

IUPAC2-amino-4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESNC(CCSCC(=O)Nc1ccc(F)cc1Cl)C(=O)O
InChIInChI=1S/C12H14ClFN2O3S/c13-8-5-7(14)1-2-10(8)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)
InChIKeyUJKBOBPZSCQGCC-UHFFFAOYSA-N
MW320.77 g/mol
LogP1.95
Rot. Bonds7

About 2-amino-4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid

2-amino-4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid (PubChem CID 60930473) has the molecular formula C12H14ClFN2O3S and a molecular weight of 320.77 g/mol. Its IUPAC name is 2-amino-4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-amino-4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
PubChem CID60930473
Molecular FormulaC12H14ClFN2O3S
Molecular Weight320.77 g/mol
Exact Mass320.04
IUPAC Name2-amino-4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid
SMILESNC(CCSCC(=O)Nc1ccc(F)cc1Cl)C(=O)O
InChIInChI=1S/C12H14ClFN2O3S/c13-8-5-7(14)1-2-10(8)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)
InChIKeyUJKBOBPZSCQGCC-UHFFFAOYSA-N
XLogP1.95
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid?
The IUPAC name of 2-amino-4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid (CID 60930473) is 2-amino-4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-amino-4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-amino-4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid is NC(CCSCC(=O)Nc1ccc(F)cc1Cl)C(=O)O.
What is the InChIKey of 2-amino-4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid?
The InChIKey is UJKBOBPZSCQGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O3S/c13-8-5-7(14)1-2-10(8)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-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid?
2-amino-4-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid has a molecular weight of 320.77 g/mol, XLogP of 1.95, 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-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylbutanoic acid is sourced from PubChem (CID 60930473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).