[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-[(2-aminoacetyl)amino]acetate

C16H20Cl2FN3O6S — CID 24990301

IUPAC[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-[(2-aminoacetyl)amino]acetate
SMILESCS(=O)(=O)c1ccc([C@@H](OC(=O)CNC(=O)CN)[C@@H](CF)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C16H20Cl2FN3O6S/c1-29(26,27)10-4-2-9(3-5-10)14(11(6-19)22-16(25)15(17)18)28-13(24)8-21-12(23)7-20/h2-5,11,14-15H,6-8,20H2,1H3,(H,21,23)(H,22,25)/t11-,14-/m1/s1
InChIKeyGWYYMRJOKPDCDZ-BXUZGUMPSA-N
MW472.32 g/mol
LogP0.01
Rot. Bonds10

About [(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-[(2-aminoacetyl)amino]acetate

[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-[(2-aminoacetyl)amino]acetate (PubChem CID 24990301) has the molecular formula C16H20Cl2FN3O6S and a molecular weight of 472.32 g/mol. Its IUPAC name is [(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-[(2-aminoacetyl)amino]acetate.

Molecular Properties

Compound Name[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-[(2-aminoacetyl)amino]acetate
PubChem CID24990301
Molecular FormulaC16H20Cl2FN3O6S
Molecular Weight472.32 g/mol
Exact Mass471.04
IUPAC Name[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-[(2-aminoacetyl)amino]acetate
SMILESCS(=O)(=O)c1ccc([C@@H](OC(=O)CNC(=O)CN)[C@@H](CF)NC(=O)C(Cl)Cl)cc1
InChIInChI=1S/C16H20Cl2FN3O6S/c1-29(26,27)10-4-2-9(3-5-10)14(11(6-19)22-16(25)15(17)18)28-13(24)8-21-12(23)7-20/h2-5,11,14-15H,6-8,20H2,1H3,(H,21,23)(H,22,25)/t11-,14-/m1/s1
InChIKeyGWYYMRJOKPDCDZ-BXUZGUMPSA-N
XLogP0.01
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.32
LogP ≤ 50.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-[(2-aminoacetyl)amino]acetate?
The IUPAC name of [(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-[(2-aminoacetyl)amino]acetate (CID 24990301) is [(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-[(2-aminoacetyl)amino]acetate.
What is the SMILES notation for [(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-[(2-aminoacetyl)amino]acetate?
The canonical SMILES for [(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-[(2-aminoacetyl)amino]acetate is CS(=O)(=O)c1ccc([C@@H](OC(=O)CNC(=O)CN)[C@@H](CF)NC(=O)C(Cl)Cl)cc1.
What is the InChIKey of [(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-[(2-aminoacetyl)amino]acetate?
The InChIKey is GWYYMRJOKPDCDZ-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H20Cl2FN3O6S/c1-29(26,27)10-4-2-9(3-5-10)14(11(6-19)22-16(25)15(17)18)28-13(24)8-21-12(23)7-20/h2-5,11,14-15H,6-8,20H2,1H3,(H,21,23)(H,22,25)/t11-,14-/m1/s1.
What are the key properties of [(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-[(2-aminoacetyl)amino]acetate?
[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-[(2-aminoacetyl)amino]acetate has a molecular weight of 472.32 g/mol, XLogP of 0.01, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-(4-methylsulfonylphenyl)propyl] 2-[(2-aminoacetyl)amino]acetate is sourced from PubChem (CID 24990301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).