methyl (2S)-2-[2-[[(1R)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamoyl]phenyl]sulfanylpropanoate

C23H24FN3O3S — CID 96530146

IUPACmethyl (2S)-2-[2-[[(1R)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](C)Sc1ccccc1C(=O)N[C@H](C)c1ccc(-n2ccnc2C)c(F)c1
InChIInChI=1S/C23H24FN3O3S/c1-14(17-9-10-20(19(24)13-17)27-12-11-25-16(27)3)26-22(28)18-7-5-6-8-21(18)31-15(2)23(29)30-4/h5-15H,1-4H3,(H,26,28)/t14-,15+/m1/s1
InChIKeyUXDQAYHNJAZSSN-CABCVRRESA-N
MW441.53 g/mol
LogP4.46
Rot. Bonds7

About methyl (2S)-2-[2-[[(1R)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamoyl]phenyl]sulfanylpropanoate

methyl (2S)-2-[2-[[(1R)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamoyl]phenyl]sulfanylpropanoate (PubChem CID 96530146) has the molecular formula C23H24FN3O3S and a molecular weight of 441.53 g/mol. Its IUPAC name is methyl (2S)-2-[2-[[(1R)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamoyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-[[(1R)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamoyl]phenyl]sulfanylpropanoate
PubChem CID96530146
Molecular FormulaC23H24FN3O3S
Molecular Weight441.53 g/mol
Exact Mass441.15
IUPAC Namemethyl (2S)-2-[2-[[(1R)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamoyl]phenyl]sulfanylpropanoate
SMILESCOC(=O)[C@H](C)Sc1ccccc1C(=O)N[C@H](C)c1ccc(-n2ccnc2C)c(F)c1
InChIInChI=1S/C23H24FN3O3S/c1-14(17-9-10-20(19(24)13-17)27-12-11-25-16(27)3)26-22(28)18-7-5-6-8-21(18)31-15(2)23(29)30-4/h5-15H,1-4H3,(H,26,28)/t14-,15+/m1/s1
InChIKeyUXDQAYHNJAZSSN-CABCVRRESA-N
XLogP4.46
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-[[(1R)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamoyl]phenyl]sulfanylpropanoate?
The IUPAC name of methyl (2S)-2-[2-[[(1R)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamoyl]phenyl]sulfanylpropanoate (CID 96530146) is methyl (2S)-2-[2-[[(1R)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamoyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-[2-[[(1R)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamoyl]phenyl]sulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-[2-[[(1R)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamoyl]phenyl]sulfanylpropanoate is COC(=O)[C@H](C)Sc1ccccc1C(=O)N[C@H](C)c1ccc(-n2ccnc2C)c(F)c1.
What is the InChIKey of methyl (2S)-2-[2-[[(1R)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamoyl]phenyl]sulfanylpropanoate?
The InChIKey is UXDQAYHNJAZSSN-CABCVRRESA-N. The full InChI is InChI=1S/C23H24FN3O3S/c1-14(17-9-10-20(19(24)13-17)27-12-11-25-16(27)3)26-22(28)18-7-5-6-8-21(18)31-15(2)23(29)30-4/h5-15H,1-4H3,(H,26,28)/t14-,15+/m1/s1.
What are the key properties of methyl (2S)-2-[2-[[(1R)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamoyl]phenyl]sulfanylpropanoate?
methyl (2S)-2-[2-[[(1R)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamoyl]phenyl]sulfanylpropanoate has a molecular weight of 441.53 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-[[(1R)-1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]ethyl]carbamoyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 96530146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).