[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate

C19H21FN2O5S — CID 8880063

IUPAC[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate
SMILESC[C@@H](OC(=O)CCNS(=O)(=O)c1ccccc1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H21FN2O5S/c1-14(19(24)21-13-15-7-9-16(20)10-8-15)27-18(23)11-12-22-28(25,26)17-5-3-2-4-6-17/h2-10,14,22H,11-13H2,1H3,(H,21,24)/t14-/m1/s1
InChIKeyTYINBVNPBCYNJT-CQSZACIVSA-N
MW408.45 g/mol
LogP1.74
Rot. Bonds9

About [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate

[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate (PubChem CID 8880063) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate.

Molecular Properties

Compound Name[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate
PubChem CID8880063
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate
SMILESC[C@@H](OC(=O)CCNS(=O)(=O)c1ccccc1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H21FN2O5S/c1-14(19(24)21-13-15-7-9-16(20)10-8-15)27-18(23)11-12-22-28(25,26)17-5-3-2-4-6-17/h2-10,14,22H,11-13H2,1H3,(H,21,24)/t14-/m1/s1
InChIKeyTYINBVNPBCYNJT-CQSZACIVSA-N
XLogP1.74
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 6-acetamidohexanoate
CID 55734617
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 55421930
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate
CID 8880051
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-methylphenyl)acetate
CID 46646661
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate
CID 7909270
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-ethylphenoxy)acetate
CID 46678709
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063142
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 46624378
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135568694
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 8731678
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959363
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(3,4-difluorophenyl)sulfonylamino]propanoate
CID 8954623

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate?
The IUPAC name of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate (CID 8880063) is [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate.
What is the SMILES notation for [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate?
The canonical SMILES for [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate is C[C@@H](OC(=O)CCNS(=O)(=O)c1ccccc1)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate?
The InChIKey is TYINBVNPBCYNJT-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-14(19(24)21-13-15-7-9-16(20)10-8-15)27-18(23)11-12-22-28(25,26)17-5-3-2-4-6-17/h2-10,14,22H,11-13H2,1H3,(H,21,24)/t14-/m1/s1.
What are the key properties of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate?
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate has a molecular weight of 408.45 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-(benzenesulfonamido)propanoate is sourced from PubChem (CID 8880063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).