2,2,4,4-tetramethyl-5-[[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxy-2-sulfanylbutan-2-yl]amino]-5-oxopentanoic acid

C23H44N2O5S — CID 134502945

IUPAC2,2,4,4-tetramethyl-5-[[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxy-2-sulfanylbutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(=O)NCCC(C)(C)OCCC(C)(S)NC(=O)C(C)(C)CC(C)(C)C(=O)O
InChIInChI=1S/C23H44N2O5S/c1-16(2)14-17(26)24-12-10-22(7,8)30-13-11-23(9,31)25-18(27)20(3,4)15-21(5,6)19(28)29/h16,31H,10-15H2,1-9H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyJJJWNQQAPDNKRG-UHFFFAOYSA-N
MW460.68 g/mol
LogP4.01
Rot. Bonds14

About 2,2,4,4-tetramethyl-5-[[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxy-2-sulfanylbutan-2-yl]amino]-5-oxopentanoic acid

2,2,4,4-tetramethyl-5-[[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxy-2-sulfanylbutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 134502945) has the molecular formula C23H44N2O5S and a molecular weight of 460.68 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-5-[[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxy-2-sulfanylbutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-5-[[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxy-2-sulfanylbutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID134502945
Molecular FormulaC23H44N2O5S
Molecular Weight460.68 g/mol
Exact Mass460.30
IUPAC Name2,2,4,4-tetramethyl-5-[[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxy-2-sulfanylbutan-2-yl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(=O)NCCC(C)(C)OCCC(C)(S)NC(=O)C(C)(C)CC(C)(C)C(=O)O
InChIInChI=1S/C23H44N2O5S/c1-16(2)14-17(26)24-12-10-22(7,8)30-13-11-23(9,31)25-18(27)20(3,4)15-21(5,6)19(28)29/h16,31H,10-15H2,1-9H3,(H,24,26)(H,25,27)(H,28,29)
InChIKeyJJJWNQQAPDNKRG-UHFFFAOYSA-N
XLogP4.01
TPSA104.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.68
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2,2,4,4-tetramethyl-5-[[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxy-2-sulfanylbutan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2,2,4,4-tetramethyl-5-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butyl]amino]-5-oxopentanoic acid
CID 134502976
3-methyl-3-(phosphanylamino)butan-1-ol;2,2,4,4-tetramethyl-5-[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxybutan-2-ylamino]sulfanyl-5-oxopentanoic acid
CID 145279261
N-[3-methyl-3-(3-methylbutoxy)butyl]propanamide
CID 147929425
2,2-dimethyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxybutanoic acid
CID 123714443
methanamine;N-[3-methyl-3-(3-methylbutoxy)butyl]acetamide
CID 156868708
N-[3-(aminomethoxy)-3-methylbutyl]-4-methylpentanamide
CID 138462196
6-[[4-[4-[[4-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[4-[5-[[3-[3-[(4-carboxy-2,2,4-trimethylpentanoyl)amino]-3-methylbutoxy]-3-methylbutyl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]amino]-2,2,5,5-tetramethyl-6-oxohexanoic acid
CID 170125866
N-[3-(3-acetamido-3-methylbutoxy)-3-methylbutyl]-2-methylpropanamide;ethane
CID 166141093
3-methyl-N-[2-[2-[2-[2-(3-methylbutanoylamino)ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 166662987
5-[[1-carboxy-4-[2-[2-methyl-4-(2-methyl-5-oxohexan-2-yl)oxybutan-2-yl]oxyethylamino]-4-oxobutyl]amino]-2,2,4-trimethyl-5-oxopentanoic acid
CID 88944643
5-(2,5-dioxopyrrol-1-yl)-2,2,4,4-tetramethyl-N-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)butyl]pentanamide
CID 177144711
4,4-dimethyl-N-[2-(3-methylbutanoylamino)ethyl]pentanamide
CID 135196463

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-5-[[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxy-2-sulfanylbutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 2,2,4,4-tetramethyl-5-[[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxy-2-sulfanylbutan-2-yl]amino]-5-oxopentanoic acid (CID 134502945) is 2,2,4,4-tetramethyl-5-[[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxy-2-sulfanylbutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 2,2,4,4-tetramethyl-5-[[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxy-2-sulfanylbutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 2,2,4,4-tetramethyl-5-[[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxy-2-sulfanylbutan-2-yl]amino]-5-oxopentanoic acid is CC(C)CC(=O)NCCC(C)(C)OCCC(C)(S)NC(=O)C(C)(C)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2,4,4-tetramethyl-5-[[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxy-2-sulfanylbutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is JJJWNQQAPDNKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O5S/c1-16(2)14-17(26)24-12-10-22(7,8)30-13-11-23(9,31)25-18(27)20(3,4)15-21(5,6)19(28)29/h16,31H,10-15H2,1-9H3,(H,24,26)(H,25,27)(H,28,29).
What are the key properties of 2,2,4,4-tetramethyl-5-[[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxy-2-sulfanylbutan-2-yl]amino]-5-oxopentanoic acid?
2,2,4,4-tetramethyl-5-[[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxy-2-sulfanylbutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 460.68 g/mol, XLogP of 4.01, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-5-[[4-[2-methyl-4-(3-methylbutanoylamino)butan-2-yl]oxy-2-sulfanylbutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 134502945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).