3-acetyloxy-2-[1-[2-[di(propan-2-yl)amino]ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid

C23H43NO6 — CID 155483673

IUPAC3-acetyloxy-2-[1-[2-[di(propan-2-yl)amino]ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid
SMILESCCC(C)(C(=O)OCCN(C(C)C)C(C)C)C(C(=O)O)C(C)(OC(C)=O)C(C)(C)C
InChIInChI=1S/C23H43NO6/c1-12-22(10,20(28)29-14-13-24(15(2)3)16(4)5)18(19(26)27)23(11,21(7,8)9)30-17(6)25/h15-16,18H,12-14H2,1-11H3,(H,26,27)
InChIKeyUJPNKJJONGUROL-UHFFFAOYSA-N
MW429.60 g/mol
LogP4.13
Rot. Bonds11

About 3-acetyloxy-2-[1-[2-[di(propan-2-yl)amino]ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid

3-acetyloxy-2-[1-[2-[di(propan-2-yl)amino]ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid (PubChem CID 155483673) has the molecular formula C23H43NO6 and a molecular weight of 429.60 g/mol. Its IUPAC name is 3-acetyloxy-2-[1-[2-[di(propan-2-yl)amino]ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid.

Molecular Properties

Compound Name3-acetyloxy-2-[1-[2-[di(propan-2-yl)amino]ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid
PubChem CID155483673
Molecular FormulaC23H43NO6
Molecular Weight429.60 g/mol
Exact Mass429.31
IUPAC Name3-acetyloxy-2-[1-[2-[di(propan-2-yl)amino]ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid
SMILESCCC(C)(C(=O)OCCN(C(C)C)C(C)C)C(C(=O)O)C(C)(OC(C)=O)C(C)(C)C
InChIInChI=1S/C23H43NO6/c1-12-22(10,20(28)29-14-13-24(15(2)3)16(4)5)18(19(26)27)23(11,21(7,8)9)30-17(6)25/h15-16,18H,12-14H2,1-11H3,(H,26,27)
InChIKeyUJPNKJJONGUROL-UHFFFAOYSA-N
XLogP4.13
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.60
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2-[1-[2-[di(propan-2-yl)amino]ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid?
The IUPAC name of 3-acetyloxy-2-[1-[2-[di(propan-2-yl)amino]ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid (CID 155483673) is 3-acetyloxy-2-[1-[2-[di(propan-2-yl)amino]ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid.
What is the SMILES notation for 3-acetyloxy-2-[1-[2-[di(propan-2-yl)amino]ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid?
The canonical SMILES for 3-acetyloxy-2-[1-[2-[di(propan-2-yl)amino]ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid is CCC(C)(C(=O)OCCN(C(C)C)C(C)C)C(C(=O)O)C(C)(OC(C)=O)C(C)(C)C.
What is the InChIKey of 3-acetyloxy-2-[1-[2-[di(propan-2-yl)amino]ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid?
The InChIKey is UJPNKJJONGUROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43NO6/c1-12-22(10,20(28)29-14-13-24(15(2)3)16(4)5)18(19(26)27)23(11,21(7,8)9)30-17(6)25/h15-16,18H,12-14H2,1-11H3,(H,26,27).
What are the key properties of 3-acetyloxy-2-[1-[2-[di(propan-2-yl)amino]ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid?
3-acetyloxy-2-[1-[2-[di(propan-2-yl)amino]ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid has a molecular weight of 429.60 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2-[1-[2-[di(propan-2-yl)amino]ethoxy]-2-methyl-1-oxobutan-2-yl]-3,4,4-trimethylpentanoic acid is sourced from PubChem (CID 155483673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).