[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate

C20H23NO4S — CID 11927333

IUPAC[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate
SMILESC[C@@H](OC(=O)c1ccccc1[S@@](C)=O)C(=O)NC[C@H](C)c1ccccc1
InChIInChI=1S/C20H23NO4S/c1-14(16-9-5-4-6-10-16)13-21-19(22)15(2)25-20(23)17-11-7-8-12-18(17)26(3)24/h4-12,14-15H,13H2,1-3H3,(H,21,22)/t14-,15+,26+/m0/s1
InChIKeyOYASHXFUAYNVKF-FBUUVDBFSA-N
MW373.47 g/mol
LogP2.89
Rot. Bonds7

About [(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate

[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate (PubChem CID 11927333) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate
PubChem CID11927333
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate
SMILESC[C@@H](OC(=O)c1ccccc1[S@@](C)=O)C(=O)NC[C@H](C)c1ccccc1
InChIInChI=1S/C20H23NO4S/c1-14(16-9-5-4-6-10-16)13-21-19(22)15(2)25-20(23)17-11-7-8-12-18(17)26(3)24/h4-12,14-15H,13H2,1-3H3,(H,21,22)/t14-,15+,26+/m0/s1
InChIKeyOYASHXFUAYNVKF-FBUUVDBFSA-N
XLogP2.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate with MolForge

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Related Compounds

[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxybenzoate
CID 7797799
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927150
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938840
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927055
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927197
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11926871
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11926872
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567707
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-benzoylbenzoate
CID 7203753
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 5-bromo-2-hydroxybenzoate
CID 8022066
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927133
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2,2-diphenylacetate
CID 8578724

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
The IUPAC name of [(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate (CID 11927333) is [(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
The canonical SMILES for [(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate is C[C@@H](OC(=O)c1ccccc1[S@@](C)=O)C(=O)NC[C@H](C)c1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
The InChIKey is OYASHXFUAYNVKF-FBUUVDBFSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-14(16-9-5-4-6-10-16)13-21-19(22)15(2)25-20(23)17-11-7-8-12-18(17)26(3)24/h4-12,14-15H,13H2,1-3H3,(H,21,22)/t14-,15+,26+/m0/s1.
What are the key properties of [(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate?
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate has a molecular weight of 373.47 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate is sourced from PubChem (CID 11927333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).