tert-butyl 4-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]piperazine-1-carboxylate

C16H29N3O4S — CID 54469285

IUPACtert-butyl 4-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
SMILESCSCC[C@H](NC(C)=O)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H29N3O4S/c1-12(20)17-13(6-11-24-5)14(21)18-7-9-19(10-8-18)15(22)23-16(2,3)4/h13H,6-11H2,1-5H3,(H,17,20)/t13-/m0/s1
InChIKeyXHDQGCCLPCCDHY-ZDUSSCGKSA-N
MW359.49 g/mol
LogP1.32
Rot. Bonds5

About tert-butyl 4-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]piperazine-1-carboxylate

tert-butyl 4-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]piperazine-1-carboxylate (PubChem CID 54469285) has the molecular formula C16H29N3O4S and a molecular weight of 359.49 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
PubChem CID54469285
Molecular FormulaC16H29N3O4S
Molecular Weight359.49 g/mol
Exact Mass359.19
IUPAC Nametert-butyl 4-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
SMILESCSCC[C@H](NC(C)=O)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H29N3O4S/c1-12(20)17-13(6-11-24-5)14(21)18-7-9-19(10-8-18)15(22)23-16(2,3)4/h13H,6-11H2,1-5H3,(H,17,20)/t13-/m0/s1
InChIKeyXHDQGCCLPCCDHY-ZDUSSCGKSA-N
XLogP1.32
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 46511674
tert-butyl 4-[2-(furan-2-carbonylamino)-4-methylsulfanylbutanoyl]piperazine-1-carboxylate
CID 46533009
tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]piperidine-1-carboxylate
CID 11325452
2-acetamido-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid
CID 104933588
ethane;formic acid;methane;tritert-butyl 10-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 142939651
(1R,5S)-3-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 121496675
3-hydroxy-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 3772662
tert-butyl 4-(2-acetamido-2-cyclohexylacetyl)piperazine-1-carboxylate
CID 145446627
tert-butyl 4-(methylsulfanylmethyl)piperazine-1-carboxylate
CID 68549391
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4888742
(2R)-2-acetamido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid
CID 73424753
(4-methylsulfanyl-1-oxo-1-piperidin-1-ylbutan-2-yl)urea
CID 60634739

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]piperazine-1-carboxylate (CID 54469285) is tert-butyl 4-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]piperazine-1-carboxylate is CSCC[C@H](NC(C)=O)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]piperazine-1-carboxylate?
The InChIKey is XHDQGCCLPCCDHY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H29N3O4S/c1-12(20)17-13(6-11-24-5)14(21)18-7-9-19(10-8-18)15(22)23-16(2,3)4/h13H,6-11H2,1-5H3,(H,17,20)/t13-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]piperazine-1-carboxylate?
tert-butyl 4-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]piperazine-1-carboxylate has a molecular weight of 359.49 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-acetamido-4-methylsulfanylbutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 54469285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).