[(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate

C12H14ClFN2O5S — CID 7414351

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
SMILESC[C@H](OC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1)C(N)=O
InChIInChI=1S/C12H14ClFN2O5S/c1-7(12(15)18)21-11(17)4-5-16-22(19,20)8-2-3-10(14)9(13)6-8/h2-3,6-7,16H,4-5H2,1H3,(H2,15,18)/t7-/m0/s1
InChIKeyHNQGBMDGIDYEGO-ZETCQYMHSA-N
MW352.77 g/mol
LogP0.56
Rot. Bonds7

About [(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate

[(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate (PubChem CID 7414351) has the molecular formula C12H14ClFN2O5S and a molecular weight of 352.77 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
PubChem CID7414351
Molecular FormulaC12H14ClFN2O5S
Molecular Weight352.77 g/mol
Exact Mass352.03
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate
SMILESC[C@H](OC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1)C(N)=O
InChIInChI=1S/C12H14ClFN2O5S/c1-7(12(15)18)21-11(17)4-5-16-22(19,20)8-2-3-10(14)9(13)6-8/h2-3,6-7,16H,4-5H2,1H3,(H2,15,18)/t7-/m0/s1
InChIKeyHNQGBMDGIDYEGO-ZETCQYMHSA-N
XLogP0.56
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate (CID 7414351) is [(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate is C[C@H](OC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
The InChIKey is HNQGBMDGIDYEGO-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14ClFN2O5S/c1-7(12(15)18)21-11(17)4-5-16-22(19,20)8-2-3-10(14)9(13)6-8/h2-3,6-7,16H,4-5H2,1H3,(H2,15,18)/t7-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate?
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate has a molecular weight of 352.77 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7414351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).