tert-butyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate

C22H35NO4S — CID 11842914

IUPACtert-butyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate
SMILESCC(C)(CCC(=O)OC(C)(C)C)NC(=O)CC(O)C(C)(C)Sc1ccccc1
InChIInChI=1S/C22H35NO4S/c1-20(2,3)27-19(26)13-14-21(4,5)23-18(25)15-17(24)22(6,7)28-16-11-9-8-10-12-16/h8-12,17,24H,13-15H2,1-7H3,(H,23,25)
InChIKeyYDXRLUCOBGTHDR-UHFFFAOYSA-N
MW409.59 g/mol
LogP4.32
Rot. Bonds9

About tert-butyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate

tert-butyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate (PubChem CID 11842914) has the molecular formula C22H35NO4S and a molecular weight of 409.59 g/mol. Its IUPAC name is tert-butyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate
PubChem CID11842914
Molecular FormulaC22H35NO4S
Molecular Weight409.59 g/mol
Exact Mass409.23
IUPAC Nametert-butyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate
SMILESCC(C)(CCC(=O)OC(C)(C)C)NC(=O)CC(O)C(C)(C)Sc1ccccc1
InChIInChI=1S/C22H35NO4S/c1-20(2,3)27-19(26)13-14-21(4,5)23-18(25)15-17(24)22(6,7)28-16-11-9-8-10-12-16/h8-12,17,24H,13-15H2,1-7H3,(H,23,25)
InChIKeyYDXRLUCOBGTHDR-UHFFFAOYSA-N
XLogP4.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.59
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-oxo-3-phenylsulfanylpropanoate
CID 12732828
4-(3,3-diphenylpropanoylamino)-4-methylpentanoic acid
CID 119204427
tert-butyl 3-(2-phenylsulfanylethylamino)propanoate
CID 103240872
7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid
CID 90393238
methyl N-(4-hydroxy-5-methyl-5-phenylsulfanylhexyl)carbamate
CID 11770962
tert-butyl (3S)-3-methyl-4-phenylsulfanylbutanoate
CID 163971039
tert-butyl 3-[2,5-dioxo-3,4-bis(phenylsulfanyl)pyrrol-1-yl]propanoate
CID 170962043
tert-butyl 3-(benzylamino)propanoate
CID 10776134
5-[[2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentan-2-yl]carbamoyl]pyrazine-2-carboxylic acid
CID 120689145
4-methyl-4-(3-phenylpent-4-enoylamino)pentanoic acid
CID 120519395
tert-butyl 3-(1-phenylpropylamino)propanoate
CID 103785968
(2S)-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]-3-phenylpropanoic acid
CID 10708863

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate?
The IUPAC name of tert-butyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate (CID 11842914) is tert-butyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate?
The canonical SMILES for tert-butyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate is CC(C)(CCC(=O)OC(C)(C)C)NC(=O)CC(O)C(C)(C)Sc1ccccc1.
What is the InChIKey of tert-butyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate?
The InChIKey is YDXRLUCOBGTHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO4S/c1-20(2,3)27-19(26)13-14-21(4,5)23-18(25)15-17(24)22(6,7)28-16-11-9-8-10-12-16/h8-12,17,24H,13-15H2,1-7H3,(H,23,25).
What are the key properties of tert-butyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate?
tert-butyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate has a molecular weight of 409.59 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 11842914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).