4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

C24H38N2O5S — CID 11843070

IUPAC4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CCC(C)(C)NC(=O)CC(O)C(C)(C)Sc1ccccc1
InChIInChI=1S/C24H38N2O5S/c1-22(2,14-12-19(28)25-23(3,4)15-13-21(30)31)26-20(29)16-18(27)24(5,6)32-17-10-8-7-9-11-17/h7-11,18,27H,12-16H2,1-6H3,(H,25,28)(H,26,29)(H,30,31)
InChIKeyBAMGAIAWDGOEPL-UHFFFAOYSA-N
MW466.64 g/mol
LogP3.74
Rot. Bonds13

About 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 11843070) has the molecular formula C24H38N2O5S and a molecular weight of 466.64 g/mol. Its IUPAC name is 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID11843070
Molecular FormulaC24H38N2O5S
Molecular Weight466.64 g/mol
Exact Mass466.25
IUPAC Name4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CCC(C)(C)NC(=O)CC(O)C(C)(C)Sc1ccccc1
InChIInChI=1S/C24H38N2O5S/c1-22(2,14-12-19(28)25-23(3,4)15-13-21(30)31)26-20(29)16-18(27)24(5,6)32-17-10-8-7-9-11-17/h7-11,18,27H,12-16H2,1-6H3,(H,25,28)(H,26,29)(H,30,31)
InChIKeyBAMGAIAWDGOEPL-UHFFFAOYSA-N
XLogP3.74
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.64
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

N-tert-butyl-3-hydroxy-2-(phenylsulfanylmethyl)octanamide
CID 10664707
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
Tert-butyl 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 11842916
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-[(2-phenylsulfanylacetyl)amino]pentanoic acid
CID 62041335
4-Methyl-4-(4-phenylsulfanylbutanoylamino)pentanoic acid
CID 62041772
4-Methyl-4-(3-phenylsulfanylpropanoylamino)pentanoic acid
CID 62043500

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (CID 11843070) is 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)CCC(C)(C)NC(=O)CC(O)C(C)(C)Sc1ccccc1.
What is the InChIKey of 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is BAMGAIAWDGOEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O5S/c1-22(2,14-12-19(28)25-23(3,4)15-13-21(30)31)26-20(29)16-18(27)24(5,6)32-17-10-8-7-9-11-17/h7-11,18,27H,12-16H2,1-6H3,(H,25,28)(H,26,29)(H,30,31).
What are the key properties of 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?
4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 466.64 g/mol, XLogP of 3.74, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-hydroxy-4-methyl-4-phenylsulfanylpentanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 11843070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).