methyl (2S,3S)-3-[(4-fluorophenyl)methyl]-2-(pyridin-2-ylsulfonylamino)pentanoate

C18H21FN2O4S — CID 102200874

IUPACmethyl (2S,3S)-3-[(4-fluorophenyl)methyl]-2-(pyridin-2-ylsulfonylamino)pentanoate
SMILESCC[C@@H](Cc1ccc(F)cc1)[C@H](NS(=O)(=O)c1ccccn1)C(=O)OC
InChIInChI=1S/C18H21FN2O4S/c1-3-14(12-13-7-9-15(19)10-8-13)17(18(22)25-2)21-26(23,24)16-6-4-5-11-20-16/h4-11,14,17,21H,3,12H2,1-2H3/t14-,17-/m0/s1
InChIKeyLRTGHEOLGFNGAW-YOEHRIQHSA-N
MW380.44 g/mol
LogP2.31
Rot. Bonds8

About methyl (2S,3S)-3-[(4-fluorophenyl)methyl]-2-(pyridin-2-ylsulfonylamino)pentanoate

methyl (2S,3S)-3-[(4-fluorophenyl)methyl]-2-(pyridin-2-ylsulfonylamino)pentanoate (PubChem CID 102200874) has the molecular formula C18H21FN2O4S and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl (2S,3S)-3-[(4-fluorophenyl)methyl]-2-(pyridin-2-ylsulfonylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[(4-fluorophenyl)methyl]-2-(pyridin-2-ylsulfonylamino)pentanoate
PubChem CID102200874
Molecular FormulaC18H21FN2O4S
Molecular Weight380.44 g/mol
Exact Mass380.12
IUPAC Namemethyl (2S,3S)-3-[(4-fluorophenyl)methyl]-2-(pyridin-2-ylsulfonylamino)pentanoate
SMILESCC[C@@H](Cc1ccc(F)cc1)[C@H](NS(=O)(=O)c1ccccn1)C(=O)OC
InChIInChI=1S/C18H21FN2O4S/c1-3-14(12-13-7-9-15(19)10-8-13)17(18(22)25-2)21-26(23,24)16-6-4-5-11-20-16/h4-11,14,17,21H,3,12H2,1-2H3/t14-,17-/m0/s1
InChIKeyLRTGHEOLGFNGAW-YOEHRIQHSA-N
XLogP2.31
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[(4-fluorophenyl)methyl]-2-(pyridin-2-ylsulfonylamino)pentanoate?
The IUPAC name of methyl (2S,3S)-3-[(4-fluorophenyl)methyl]-2-(pyridin-2-ylsulfonylamino)pentanoate (CID 102200874) is methyl (2S,3S)-3-[(4-fluorophenyl)methyl]-2-(pyridin-2-ylsulfonylamino)pentanoate.
What is the SMILES notation for methyl (2S,3S)-3-[(4-fluorophenyl)methyl]-2-(pyridin-2-ylsulfonylamino)pentanoate?
The canonical SMILES for methyl (2S,3S)-3-[(4-fluorophenyl)methyl]-2-(pyridin-2-ylsulfonylamino)pentanoate is CC[C@@H](Cc1ccc(F)cc1)[C@H](NS(=O)(=O)c1ccccn1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-3-[(4-fluorophenyl)methyl]-2-(pyridin-2-ylsulfonylamino)pentanoate?
The InChIKey is LRTGHEOLGFNGAW-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H21FN2O4S/c1-3-14(12-13-7-9-15(19)10-8-13)17(18(22)25-2)21-26(23,24)16-6-4-5-11-20-16/h4-11,14,17,21H,3,12H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of methyl (2S,3S)-3-[(4-fluorophenyl)methyl]-2-(pyridin-2-ylsulfonylamino)pentanoate?
methyl (2S,3S)-3-[(4-fluorophenyl)methyl]-2-(pyridin-2-ylsulfonylamino)pentanoate has a molecular weight of 380.44 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[(4-fluorophenyl)methyl]-2-(pyridin-2-ylsulfonylamino)pentanoate is sourced from PubChem (CID 102200874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).