[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate

C20H23FN2O5S — CID 7234422

IUPAC[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2)cc1C
InChIInChI=1S/C20H23FN2O5S/c1-13-4-9-18(12-14(13)2)29(26,27)22-11-10-19(24)28-15(3)20(25)23-17-7-5-16(21)6-8-17/h4-9,12,15,22H,10-11H2,1-3H3,(H,23,25)/t15-/m0/s1
InChIKeyPKADUPGNDJQNBK-HNNXBMFYSA-N
MW422.48 g/mol
LogP2.68
Rot. Bonds8

About [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate (PubChem CID 7234422) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
PubChem CID7234422
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NCCC(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2)cc1C
InChIInChI=1S/C20H23FN2O5S/c1-13-4-9-18(12-14(13)2)29(26,27)22-11-10-19(24)28-15(3)20(25)23-17-7-5-16(21)6-8-17/h4-9,12,15,22H,10-11H2,1-3H3,(H,23,25)/t15-/m0/s1
InChIKeyPKADUPGNDJQNBK-HNNXBMFYSA-N
XLogP2.68
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate (CID 7234422) is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NCCC(=O)O[C@@H](C)C(=O)Nc2ccc(F)cc2)cc1C.
What is the InChIKey of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The InChIKey is PKADUPGNDJQNBK-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-13-4-9-18(12-14(13)2)29(26,27)22-11-10-19(24)28-15(3)20(25)23-17-7-5-16(21)6-8-17/h4-9,12,15,22H,10-11H2,1-3H3,(H,23,25)/t15-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate has a molecular weight of 422.48 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7234422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).