tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate

C21H25F2N3O4S — CID 54258819

IUPACtert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H](Cc1nccs1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H25F2N3O4S/c1-12(25-17(27)9-13-7-14(22)10-15(23)8-13)19(28)26-16(11-18-24-5-6-31-18)20(29)30-21(2,3)4/h5-8,10,12,16H,9,11H2,1-4H3,(H,25,27)(H,26,28)/t12-,16-/m0/s1
InChIKeyRBZZMHLHBWVTSL-LRDDRELGSA-N
MW453.51 g/mol
LogP2.54
Rot. Bonds8

About tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate

tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate (PubChem CID 54258819) has the molecular formula C21H25F2N3O4S and a molecular weight of 453.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate
PubChem CID54258819
Molecular FormulaC21H25F2N3O4S
Molecular Weight453.51 g/mol
Exact Mass453.15
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H](Cc1nccs1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H25F2N3O4S/c1-12(25-17(27)9-13-7-14(22)10-15(23)8-13)19(28)26-16(11-18-24-5-6-31-18)20(29)30-21(2,3)4/h5-8,10,12,16H,9,11H2,1-4H3,(H,25,27)(H,26,28)/t12-,16-/m0/s1
InChIKeyRBZZMHLHBWVTSL-LRDDRELGSA-N
XLogP2.54
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoate
CID 163198765
tert-butyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-2-phenylacetate
CID 2956
benzyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 10162841
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]propanamide
CID 85063983
methyl 2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 22894963
methyl 2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]acetate
CID 22491961
methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-2-ylpropanoate;methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-pyridin-3-ylpropanoate
CID 70068361
tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoyl]amino]-2-phenylacetate
CID 139880900
4-O-tert-butyl 1-O-methyl (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]butanedioate
CID 68605004
tert-butyl (2S)-3-hydroxy-2-[[(2S)-2-[[(2S)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoyl]amino]propanoate
CID 91979566
2-[2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoylamino]-4-phenylbutanoic acid
CID 174418138
methyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-2-phenylacetate
CID 10452973

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate (CID 54258819) is tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate is C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H](Cc1nccs1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate?
The InChIKey is RBZZMHLHBWVTSL-LRDDRELGSA-N. The full InChI is InChI=1S/C21H25F2N3O4S/c1-12(25-17(27)9-13-7-14(22)10-15(23)8-13)19(28)26-16(11-18-24-5-6-31-18)20(29)30-21(2,3)4/h5-8,10,12,16H,9,11H2,1-4H3,(H,25,27)(H,26,28)/t12-,16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate?
tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate has a molecular weight of 453.51 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]propanoyl]amino]-3-(1,3-thiazol-2-yl)propanoate is sourced from PubChem (CID 54258819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).