2,2-dimethylpropyl 2-[[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate

C23H44N2O5 — CID 91732870

IUPAC2,2-dimethylpropyl 2-[[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
SMILESCC(C)C(C(=O)N(C)C(C(=O)OCC(C)(C)C)C(C)C)N(C)C(=O)OCC(C)(C)C
InChIInChI=1S/C23H44N2O5/c1-15(2)17(25(12)21(28)30-14-23(8,9)10)19(26)24(11)18(16(3)4)20(27)29-13-22(5,6)7/h15-18H,13-14H2,1-12H3
InChIKeyBWHQDUACZVLCFY-UHFFFAOYSA-N
MW428.61 g/mol
LogP4.20
Rot. Bonds8

About 2,2-dimethylpropyl 2-[[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate

2,2-dimethylpropyl 2-[[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate (PubChem CID 91732870) has the molecular formula C23H44N2O5 and a molecular weight of 428.61 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-[[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
PubChem CID91732870
Molecular FormulaC23H44N2O5
Molecular Weight428.61 g/mol
Exact Mass428.33
IUPAC Name2,2-dimethylpropyl 2-[[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
SMILESCC(C)C(C(=O)N(C)C(C(=O)OCC(C)(C)C)C(C)C)N(C)C(=O)OCC(C)(C)C
InChIInChI=1S/C23H44N2O5/c1-15(2)17(25(12)21(28)30-14-23(8,9)10)19(26)24(11)18(16(3)4)20(27)29-13-22(5,6)7/h15-18H,13-14H2,1-12H3
InChIKeyBWHQDUACZVLCFY-UHFFFAOYSA-N
XLogP4.20
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethylpropyl 2-[[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate with MolForge

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Related Compounds

4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91732925
octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91732937
2,2-dimethylpropyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-4-methylpentanoate
CID 91734791
heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
CID 91723049
2-methylpropyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
CID 91725907
4-methylpentyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate
CID 91725041
(2S)-2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-4-fluoro-4-methylpentanoic acid
CID 163633184
bis(2,2-dimethylpropyl) 2,3-di(propan-2-yl)butanedioate
CID 22241836
hexyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate
CID 91725042
4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
CID 91725908
hexadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
CID 91725916
pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729931

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-[[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
The IUPAC name of 2,2-dimethylpropyl 2-[[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate (CID 91732870) is 2,2-dimethylpropyl 2-[[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for 2,2-dimethylpropyl 2-[[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
The canonical SMILES for 2,2-dimethylpropyl 2-[[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate is CC(C)C(C(=O)N(C)C(C(=O)OCC(C)(C)C)C(C)C)N(C)C(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 2-[[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
The InChIKey is BWHQDUACZVLCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O5/c1-15(2)17(25(12)21(28)30-14-23(8,9)10)19(26)24(11)18(16(3)4)20(27)29-13-22(5,6)7/h15-18H,13-14H2,1-12H3.
What are the key properties of 2,2-dimethylpropyl 2-[[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate?
2,2-dimethylpropyl 2-[[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate has a molecular weight of 428.61 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-[[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 91732870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).