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

C28H46N2O5S — CID 11842916

IUPACtert-butyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate
SMILESCC(C)(CCC(=O)OC(C)(C)C)NC(=O)CCC(C)(C)NC(=O)CC(O)C(C)(C)Sc1ccccc1
InChIInChI=1S/C28H46N2O5S/c1-25(2,3)35-24(34)16-18-27(6,7)29-22(32)15-17-26(4,5)30-23(33)19-21(31)28(8,9)36-20-13-11-10-12-14-20/h10-14,21,31H,15-19H2,1-9H3,(H,29,32)(H,30,33)
InChIKeyXKIYREYSHOVUDR-UHFFFAOYSA-N
MW522.75 g/mol
LogP5.00
Rot. Bonds13

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

tert-butyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate (PubChem CID 11842916) has the molecular formula C28H46N2O5S and a molecular weight of 522.75 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate
PubChem CID11842916
Molecular FormulaC28H46N2O5S
Molecular Weight522.75 g/mol
Exact Mass522.31
IUPAC Nametert-butyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate
SMILESCC(C)(CCC(=O)OC(C)(C)C)NC(=O)CCC(C)(C)NC(=O)CC(O)C(C)(C)Sc1ccccc1
InChIInChI=1S/C28H46N2O5S/c1-25(2,3)35-24(34)16-18-27(6,7)29-22(32)15-17-26(4,5)30-23(33)19-21(31)28(8,9)36-20-13-11-10-12-14-20/h10-14,21,31H,15-19H2,1-9H3,(H,29,32)(H,30,33)
InChIKeyXKIYREYSHOVUDR-UHFFFAOYSA-N
XLogP5.00
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.75
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

Tert-butyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate
CID 11842914
4-[(3-Hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoic acid
CID 11842915
4-[[4-[(3-Hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 11843070
Methyl 4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoate
CID 11843229
N-(5-amino-2-methyl-5-oxopentan-2-yl)-3-hydroxy-4-methyl-4-phenylsulfanylpentanamide
CID 11843230
Methyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 11843231
N-[5-[(5-amino-2-methyl-5-oxopentan-2-yl)amino]-2-methyl-5-oxopentan-2-yl]-3-hydroxy-4-methyl-4-phenylsulfanylpentanamide
CID 11843356
N-(1-amino-2-methyl-1-oxopropan-2-yl)-3-hydroxy-4-methyl-4-phenylsulfanylpentanamide
CID 11843357
4-Methyl-4-(4-phenylsulfanylbutanoylamino)pentanoic acid
CID 62041772
4-Methyl-4-(2-phenylsulfanylbutanoylamino)pentanoic acid
CID 121982756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate?
The IUPAC name of tert-butyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate (CID 11842916) is tert-butyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate?
The canonical SMILES for tert-butyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate is CC(C)(CCC(=O)OC(C)(C)C)NC(=O)CCC(C)(C)NC(=O)CC(O)C(C)(C)Sc1ccccc1.
What is the InChIKey of tert-butyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate?
The InChIKey is XKIYREYSHOVUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O5S/c1-25(2,3)35-24(34)16-18-27(6,7)29-22(32)15-17-26(4,5)30-23(33)19-21(31)28(8,9)36-20-13-11-10-12-14-20/h10-14,21,31H,15-19H2,1-9H3,(H,29,32)(H,30,33).
What are the key properties of tert-butyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate?
tert-butyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate has a molecular weight of 522.75 g/mol, XLogP of 5.00, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 11842916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).