[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate

C21H24FNO3S — CID 7355216

IUPAC[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
SMILESC[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)OC(=O)CSc1ccccc1F
InChIInChI=1S/C21H24FNO3S/c1-15(12-13-17-8-4-3-5-9-17)23-21(25)16(2)26-20(24)14-27-19-11-7-6-10-18(19)22/h3-11,15-16H,12-14H2,1-2H3,(H,23,25)/t15-,16+/m0/s1
InChIKeyMILHFOMSJJPFCO-JKSUJKDBSA-N
MW389.49 g/mol
LogP3.99
Rot. Bonds9

About [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate

[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate (PubChem CID 7355216) has the molecular formula C21H24FNO3S and a molecular weight of 389.49 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
PubChem CID7355216
Molecular FormulaC21H24FNO3S
Molecular Weight389.49 g/mol
Exact Mass389.15
IUPAC Name[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
SMILESC[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)OC(=O)CSc1ccccc1F
InChIInChI=1S/C21H24FNO3S/c1-15(12-13-17-8-4-3-5-9-17)23-21(25)16(2)26-20(24)14-27-19-11-7-6-10-18(19)22/h3-11,15-16H,12-14H2,1-2H3,(H,23,25)/t15-,16+/m0/s1
InChIKeyMILHFOMSJJPFCO-JKSUJKDBSA-N
XLogP3.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
The IUPAC name of [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate (CID 7355216) is [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate.
What is the SMILES notation for [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
The canonical SMILES for [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate is C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)OC(=O)CSc1ccccc1F.
What is the InChIKey of [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
The InChIKey is MILHFOMSJJPFCO-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H24FNO3S/c1-15(12-13-17-8-4-3-5-9-17)23-21(25)16(2)26-20(24)14-27-19-11-7-6-10-18(19)22/h3-11,15-16H,12-14H2,1-2H3,(H,23,25)/t15-,16+/m0/s1.
What are the key properties of [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate?
[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate has a molecular weight of 389.49 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2-fluorophenyl)sulfanylacetate is sourced from PubChem (CID 7355216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).