tert-butyl 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate

C20H28F3N3O4S — CID 71525543

IUPACtert-butyl 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(SC(F)(F)F)cc1)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C20H28F3N3O4S/c1-12(2)10-15(17(28)24-11-16(27)30-19(3,4)5)26-18(29)25-13-6-8-14(9-7-13)31-20(21,22)23/h6-9,12,15H,10-11H2,1-5H3,(H,24,28)(H2,25,26,29)/t15-/m0/s1
InChIKeyVDJNRWJXWGNZMY-HNNXBMFYSA-N
MW463.52 g/mol
LogP4.29
Rot. Bonds8

About tert-butyl 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate

tert-butyl 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate (PubChem CID 71525543) has the molecular formula C20H28F3N3O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate
PubChem CID71525543
Molecular FormulaC20H28F3N3O4S
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC Nametert-butyl 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate
SMILESCC(C)C[C@H](NC(=O)Nc1ccc(SC(F)(F)F)cc1)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C20H28F3N3O4S/c1-12(2)10-15(17(28)24-11-16(27)30-19(3,4)5)26-18(29)25-13-6-8-14(9-7-13)31-20(21,22)23/h6-9,12,15H,10-11H2,1-5H3,(H,24,28)(H2,25,26,29)/t15-/m0/s1
InChIKeyVDJNRWJXWGNZMY-HNNXBMFYSA-N
XLogP4.29
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate (CID 71525543) is tert-butyl 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate is CC(C)C[C@H](NC(=O)Nc1ccc(SC(F)(F)F)cc1)C(=O)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate?
The InChIKey is VDJNRWJXWGNZMY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28F3N3O4S/c1-12(2)10-15(17(28)24-11-16(27)30-19(3,4)5)26-18(29)25-13-6-8-14(9-7-13)31-20(21,22)23/h6-9,12,15H,10-11H2,1-5H3,(H,24,28)(H2,25,26,29)/t15-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate?
tert-butyl 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate has a molecular weight of 463.52 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate is sourced from PubChem (CID 71525543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).