methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

C20H23F2N3O4S — CID 87479944

IUPACmethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C(=O)OC)c(C(C)C)s1
InChIInChI=1S/C20H23F2N3O4S/c1-5-14(23-15(26)8-11-6-12(21)9-13(22)7-11)18(27)25-20-24-16(19(28)29-4)17(30-20)10(2)3/h6-7,9-10,14H,5,8H2,1-4H3,(H,23,26)(H,24,25,27)/t14-/m0/s1
InChIKeyOIEODUPOTRWRBA-AWEZNQCLSA-N
MW439.48 g/mol
LogP3.41
Rot. Bonds8

About methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 87479944) has the molecular formula C20H23F2N3O4S and a molecular weight of 439.48 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
PubChem CID87479944
Molecular FormulaC20H23F2N3O4S
Molecular Weight439.48 g/mol
Exact Mass439.14
IUPAC Namemethyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C(=O)OC)c(C(C)C)s1
InChIInChI=1S/C20H23F2N3O4S/c1-5-14(23-15(26)8-11-6-12(21)9-13(22)7-11)18(27)25-20-24-16(19(28)29-4)17(30-20)10(2)3/h6-7,9-10,14H,5,8H2,1-4H3,(H,23,26)(H,24,25,27)/t14-/m0/s1
InChIKeyOIEODUPOTRWRBA-AWEZNQCLSA-N
XLogP3.41
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (CID 87479944) is methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is CC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C(=O)OC)c(C(C)C)s1.
What is the InChIKey of methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is OIEODUPOTRWRBA-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23F2N3O4S/c1-5-14(23-15(26)8-11-6-12(21)9-13(22)7-11)18(27)25-20-24-16(19(28)29-4)17(30-20)10(2)3/h6-7,9-10,14H,5,8H2,1-4H3,(H,23,26)(H,24,25,27)/t14-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 439.48 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 87479944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).