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

C20H28F3N3O4S — CID 78098352

IUPACtert-butyl 2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate
SMILESCC(C)CC(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)
InChIKeyVDJNRWJXWGNZMY-UHFFFAOYSA-N
MW463.52 g/mol
LogP4.29
Rot. Bonds8

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

tert-butyl 2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate (PubChem CID 78098352) has the molecular formula C20H28F3N3O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is tert-butyl 2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate
PubChem CID78098352
Molecular FormulaC20H28F3N3O4S
Molecular Weight463.52 g/mol
Exact Mass463.18
IUPAC Nametert-butyl 2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate
SMILESCC(C)CC(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)
InChIKeyVDJNRWJXWGNZMY-UHFFFAOYSA-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

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

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Related Compounds

(2S)-4-methyl-2-({[4-(methylsulfanyl)phenyl]carbamoyl} amino)pentanoic acid
CID 61183129
{[(2S)-4-methyl-2-({[4-(methylsulfanyl)phenyl]carbamoyl} amino)pentanoyl]amino} acetic acid
CID 71525544
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(carbamoylamino)-4-methylpentanoate
CID 4573209
methyl (2S)-2-[[(2R)-2-[[(2S)-2-[[ethyl(phenyl)carbamoyl]amino]-3-methylbutanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate
CID 5469458
tert-butyl 2-(N-[2-[(3-methylsulfanylphenyl)carbamoylamino]acetyl]anilino)acetate
CID 19754771
methyl N-[1-(3-fluoro-4-methylsulfanylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 72125077
tert-butyl 2-{2-[3-(3-methylphenyl)ureido]-N-(3-trifluoromethylthiophenyl)acetamido}acetate
CID 67782192
tert-butyl 2-methyl-2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]propanoate
CID 71525453
2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetic acid
CID 71525542
tert-butyl 2-[[(2S)-4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate
CID 71525543
tert-butyl 2-[[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]pentanoyl]amino]acetate
CID 71525638
4-Methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoic acid
CID 71569179

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate (CID 78098352) is tert-butyl 2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate is CC(C)CC(NC(=O)Nc1ccc(SC(F)(F)F)cc1)C(=O)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate?
The InChIKey is VDJNRWJXWGNZMY-UHFFFAOYSA-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).
What are the key properties of tert-butyl 2-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate?
tert-butyl 2-[[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-[[4-methyl-2-[[4-(trifluoromethylsulfanyl)phenyl]carbamoylamino]pentanoyl]amino]acetate is sourced from PubChem (CID 78098352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).