6-[(5,5-dimethyl-6-oxo-6-phenylmethoxyhexyl)carbamothioylamino]-2,2-dimethylhexanoic acid

C24H38N2O4S — CID 87985214

IUPAC6-[(5,5-dimethyl-6-oxo-6-phenylmethoxyhexyl)carbamothioylamino]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCNC(=S)NCCCCC(C)(C)C(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C24H38N2O4S/c1-23(2,20(27)28)14-8-10-16-25-22(31)26-17-11-9-15-24(3,4)21(29)30-18-19-12-6-5-7-13-19/h5-7,12-13H,8-11,14-18H2,1-4H3,(H,27,28)(H2,25,26,31)
InChIKeyCXLZNUUYOARKED-UHFFFAOYSA-N
MW450.65 g/mol
LogP4.67
Rot. Bonds14

About 6-[(5,5-dimethyl-6-oxo-6-phenylmethoxyhexyl)carbamothioylamino]-2,2-dimethylhexanoic acid

6-[(5,5-dimethyl-6-oxo-6-phenylmethoxyhexyl)carbamothioylamino]-2,2-dimethylhexanoic acid (PubChem CID 87985214) has the molecular formula C24H38N2O4S and a molecular weight of 450.65 g/mol. Its IUPAC name is 6-[(5,5-dimethyl-6-oxo-6-phenylmethoxyhexyl)carbamothioylamino]-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[(5,5-dimethyl-6-oxo-6-phenylmethoxyhexyl)carbamothioylamino]-2,2-dimethylhexanoic acid
PubChem CID87985214
Molecular FormulaC24H38N2O4S
Molecular Weight450.65 g/mol
Exact Mass450.26
IUPAC Name6-[(5,5-dimethyl-6-oxo-6-phenylmethoxyhexyl)carbamothioylamino]-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCNC(=S)NCCCCC(C)(C)C(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C24H38N2O4S/c1-23(2,20(27)28)14-8-10-16-25-22(31)26-17-11-9-15-24(3,4)21(29)30-18-19-12-6-5-7-13-19/h5-7,12-13H,8-11,14-18H2,1-4H3,(H,27,28)(H2,25,26,31)
InChIKeyCXLZNUUYOARKED-UHFFFAOYSA-N
XLogP4.67
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 6-[(5,5-dimethyl-6-oxo-6-phenylmethoxyhexyl)carbamothioylamino]-2,2-dimethylhexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

phenyl 5-[(4,4-dimethyl-5-oxo-5-phenoxypentyl)carbamothioylamino]-2,2-dimethylpentanoate
CID 11271673
4-[2-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfinylethylsulfinyl]-2,2-dimethylbutanoic acid
CID 18752649
4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)sulfanylphenyl]sulfanyl-2,2-dimethylbutanoic acid
CID 18752815
benzyl 6-[3-(4,4-dimethyl-5-oxo-5-phenylmethoxypentyl)sulfinylpropylsulfinyl]-2,2-dimethylhexanoate
CID 70011942
dibenzyl 2,2,12,12-tetramethyl-5,9-dioxotridecanedioate
CID 10185803
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate
CID 11234845
benzyl 5-amino-2,2-dimethyl-5-oxopentanoate
CID 167080200
benzyl 2,2-dimethyl-5-oxopentanoate
CID 86616388
ditert-butyl 2-amino-2-[4-(phenylmethoxycarbonylamino)butyl]propanedioate
CID 175793762
benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
CID 10164871
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885

Frequently Asked Questions

What is the IUPAC name of 6-[(5,5-dimethyl-6-oxo-6-phenylmethoxyhexyl)carbamothioylamino]-2,2-dimethylhexanoic acid?
The IUPAC name of 6-[(5,5-dimethyl-6-oxo-6-phenylmethoxyhexyl)carbamothioylamino]-2,2-dimethylhexanoic acid (CID 87985214) is 6-[(5,5-dimethyl-6-oxo-6-phenylmethoxyhexyl)carbamothioylamino]-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-[(5,5-dimethyl-6-oxo-6-phenylmethoxyhexyl)carbamothioylamino]-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-[(5,5-dimethyl-6-oxo-6-phenylmethoxyhexyl)carbamothioylamino]-2,2-dimethylhexanoic acid is CC(C)(CCCCNC(=S)NCCCCC(C)(C)C(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 6-[(5,5-dimethyl-6-oxo-6-phenylmethoxyhexyl)carbamothioylamino]-2,2-dimethylhexanoic acid?
The InChIKey is CXLZNUUYOARKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O4S/c1-23(2,20(27)28)14-8-10-16-25-22(31)26-17-11-9-15-24(3,4)21(29)30-18-19-12-6-5-7-13-19/h5-7,12-13H,8-11,14-18H2,1-4H3,(H,27,28)(H2,25,26,31).
What are the key properties of 6-[(5,5-dimethyl-6-oxo-6-phenylmethoxyhexyl)carbamothioylamino]-2,2-dimethylhexanoic acid?
6-[(5,5-dimethyl-6-oxo-6-phenylmethoxyhexyl)carbamothioylamino]-2,2-dimethylhexanoic acid has a molecular weight of 450.65 g/mol, XLogP of 4.67, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5,5-dimethyl-6-oxo-6-phenylmethoxyhexyl)carbamothioylamino]-2,2-dimethylhexanoic acid is sourced from PubChem (CID 87985214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).