5-[(5-hydroperoxy-3-methyl-3-phenylpentyl)carbamothioylamino]-3-methyl-3-phenylpentanoic acid

C25H34N2O4S — CID 87985484

IUPAC5-[(5-hydroperoxy-3-methyl-3-phenylpentyl)carbamothioylamino]-3-methyl-3-phenylpentanoic acid
SMILESCC(CCNC(=S)NCCC(C)(CC(=O)O)c1ccccc1)(CCOO)c1ccccc1
InChIInChI=1S/C25H34N2O4S/c1-24(15-18-31-30,20-9-5-3-6-10-20)13-16-26-23(32)27-17-14-25(2,19-22(28)29)21-11-7-4-8-12-21/h3-12,30H,13-19H2,1-2H3,(H,28,29)(H2,26,27,32)
InChIKeyGOQSCXUXBKGPHV-UHFFFAOYSA-N
MW458.62 g/mol
LogP4.50
Rot. Bonds13

About 5-[(5-hydroperoxy-3-methyl-3-phenylpentyl)carbamothioylamino]-3-methyl-3-phenylpentanoic acid

5-[(5-hydroperoxy-3-methyl-3-phenylpentyl)carbamothioylamino]-3-methyl-3-phenylpentanoic acid (PubChem CID 87985484) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is 5-[(5-hydroperoxy-3-methyl-3-phenylpentyl)carbamothioylamino]-3-methyl-3-phenylpentanoic acid.

Molecular Properties

Compound Name5-[(5-hydroperoxy-3-methyl-3-phenylpentyl)carbamothioylamino]-3-methyl-3-phenylpentanoic acid
PubChem CID87985484
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Name5-[(5-hydroperoxy-3-methyl-3-phenylpentyl)carbamothioylamino]-3-methyl-3-phenylpentanoic acid
SMILESCC(CCNC(=S)NCCC(C)(CC(=O)O)c1ccccc1)(CCOO)c1ccccc1
InChIInChI=1S/C25H34N2O4S/c1-24(15-18-31-30,20-9-5-3-6-10-20)13-16-26-23(32)27-17-14-25(2,19-22(28)29)21-11-7-4-8-12-21/h3-12,30H,13-19H2,1-2H3,(H,28,29)(H2,26,27,32)
InChIKeyGOQSCXUXBKGPHV-UHFFFAOYSA-N
XLogP4.50
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-[(7-hydroxy-4-methyl-4-phenylheptyl)carbamothioylamino]-4-methyl-4-phenylheptanoic acid
CID 11431986
1,3-bis(5-hydroxy-4-methyl-4-phenylpentyl)thiourea
CID 11350862
5-[(4-carboxy-3,3-dimethylbutyl)carbamothioylamino]-3,3-dimethylpentanoic acid
CID 11290511
7-(6-carboxy-5-methyl-5-phenylhexyl)sulfinyl-3-methyl-3-phenylheptanoic acid
CID 18752548
phenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate
CID 11271673
3-methyl-8-(6-methyl-6-phenylheptyl)sulfanyl-3-phenyloctanoic acid
CID 143048145
3-methyl-7-oxo-3-phenylheptanoic acid;3-methyl-3-phenylheptanoic acid
CID 143079797
3,6,6-trimethyl-1,3-diphenylheptan-1-one
CID 102429461
(4S)-6-[tert-butyl(dimethyl)silyl]oxy-4-methyl-4-phenylhexan-2-one
CID 102367475
(3R)-9-hydroxy-3-methyl-3,14-diphenyltetradecanoic acid
CID 130256585
3-methyl-3-phenylpentane-1,5-diol
CID 3019682
2-[4-[(4-hydroxy-3-methyl-3-phenylbutyl)carbamothioylamino]-2-methylphenyl]butanoic acid
CID 87985673

Frequently Asked Questions

What is the IUPAC name of 5-[(5-hydroperoxy-3-methyl-3-phenylpentyl)carbamothioylamino]-3-methyl-3-phenylpentanoic acid?
The IUPAC name of 5-[(5-hydroperoxy-3-methyl-3-phenylpentyl)carbamothioylamino]-3-methyl-3-phenylpentanoic acid (CID 87985484) is 5-[(5-hydroperoxy-3-methyl-3-phenylpentyl)carbamothioylamino]-3-methyl-3-phenylpentanoic acid.
What is the SMILES notation for 5-[(5-hydroperoxy-3-methyl-3-phenylpentyl)carbamothioylamino]-3-methyl-3-phenylpentanoic acid?
The canonical SMILES for 5-[(5-hydroperoxy-3-methyl-3-phenylpentyl)carbamothioylamino]-3-methyl-3-phenylpentanoic acid is CC(CCNC(=S)NCCC(C)(CC(=O)O)c1ccccc1)(CCOO)c1ccccc1.
What is the InChIKey of 5-[(5-hydroperoxy-3-methyl-3-phenylpentyl)carbamothioylamino]-3-methyl-3-phenylpentanoic acid?
The InChIKey is GOQSCXUXBKGPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-24(15-18-31-30,20-9-5-3-6-10-20)13-16-26-23(32)27-17-14-25(2,19-22(28)29)21-11-7-4-8-12-21/h3-12,30H,13-19H2,1-2H3,(H,28,29)(H2,26,27,32).
What are the key properties of 5-[(5-hydroperoxy-3-methyl-3-phenylpentyl)carbamothioylamino]-3-methyl-3-phenylpentanoic acid?
5-[(5-hydroperoxy-3-methyl-3-phenylpentyl)carbamothioylamino]-3-methyl-3-phenylpentanoic acid has a molecular weight of 458.62 g/mol, XLogP of 4.50, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-hydroperoxy-3-methyl-3-phenylpentyl)carbamothioylamino]-3-methyl-3-phenylpentanoic acid is sourced from PubChem (CID 87985484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).