[(2S)-1-[5-[(2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-(phenylmethoxycarbonylamino)butyl] acetate

C24H25F2N3O5 — CID 67584558

IUPAC[(2S)-1-[5-[(2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-(phenylmethoxycarbonylamino)butyl] acetate
SMILESCC(=O)OC(c1noc(Cc2c(F)cccc2F)n1)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C24H25F2N3O5/c1-14(2)21(28-24(31)32-13-16-8-5-4-6-9-16)22(33-15(3)30)23-27-20(34-29-23)12-17-18(25)10-7-11-19(17)26/h4-11,14,21-22H,12-13H2,1-3H3,(H,28,31)/t21-,22?/m0/s1
InChIKeyUGCMOTZTEXFUJI-HMTLIYDFSA-N
MW473.48 g/mol
LogP4.49
Rot. Bonds9

About [(2S)-1-[5-[(2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-(phenylmethoxycarbonylamino)butyl] acetate

[(2S)-1-[5-[(2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-(phenylmethoxycarbonylamino)butyl] acetate (PubChem CID 67584558) has the molecular formula C24H25F2N3O5 and a molecular weight of 473.48 g/mol. Its IUPAC name is [(2S)-1-[5-[(2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-(phenylmethoxycarbonylamino)butyl] acetate.

Molecular Properties

Compound Name[(2S)-1-[5-[(2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-(phenylmethoxycarbonylamino)butyl] acetate
PubChem CID67584558
Molecular FormulaC24H25F2N3O5
Molecular Weight473.48 g/mol
Exact Mass473.18
IUPAC Name[(2S)-1-[5-[(2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-(phenylmethoxycarbonylamino)butyl] acetate
SMILESCC(=O)OC(c1noc(Cc2c(F)cccc2F)n1)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C24H25F2N3O5/c1-14(2)21(28-24(31)32-13-16-8-5-4-6-9-16)22(33-15(3)30)23-27-20(34-29-23)12-17-18(25)10-7-11-19(17)26/h4-11,14,21-22H,12-13H2,1-3H3,(H,28,31)/t21-,22?/m0/s1
InChIKeyUGCMOTZTEXFUJI-HMTLIYDFSA-N
XLogP4.49
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[5-[(2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-(phenylmethoxycarbonylamino)butyl] acetate?
The IUPAC name of [(2S)-1-[5-[(2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-(phenylmethoxycarbonylamino)butyl] acetate (CID 67584558) is [(2S)-1-[5-[(2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-(phenylmethoxycarbonylamino)butyl] acetate.
What is the SMILES notation for [(2S)-1-[5-[(2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-(phenylmethoxycarbonylamino)butyl] acetate?
The canonical SMILES for [(2S)-1-[5-[(2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-(phenylmethoxycarbonylamino)butyl] acetate is CC(=O)OC(c1noc(Cc2c(F)cccc2F)n1)[C@@H](NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of [(2S)-1-[5-[(2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-(phenylmethoxycarbonylamino)butyl] acetate?
The InChIKey is UGCMOTZTEXFUJI-HMTLIYDFSA-N. The full InChI is InChI=1S/C24H25F2N3O5/c1-14(2)21(28-24(31)32-13-16-8-5-4-6-9-16)22(33-15(3)30)23-27-20(34-29-23)12-17-18(25)10-7-11-19(17)26/h4-11,14,21-22H,12-13H2,1-3H3,(H,28,31)/t21-,22?/m0/s1.
What are the key properties of [(2S)-1-[5-[(2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-(phenylmethoxycarbonylamino)butyl] acetate?
[(2S)-1-[5-[(2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-(phenylmethoxycarbonylamino)butyl] acetate has a molecular weight of 473.48 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[5-[(2,6-difluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-2-(phenylmethoxycarbonylamino)butyl] acetate is sourced from PubChem (CID 67584558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).