2-[[5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3,3-dimethylpentanoyl]amino]-3-methylbutanoic acid

C27H44N2O4 — CID 91258928

IUPAC2-[[5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3,3-dimethylpentanoyl]amino]-3-methylbutanoic acid
SMILESCCC1(c2cccc(OCCC(C)(C)CC(=O)NC(C(=O)O)C(C)C)c2)CCCCN(C)C1
InChIInChI=1S/C27H44N2O4/c1-7-27(13-8-9-15-29(6)19-27)21-11-10-12-22(17-21)33-16-14-26(4,5)18-23(30)28-24(20(2)3)25(31)32/h10-12,17,20,24H,7-9,13-16,18-19H2,1-6H3,(H,28,30)(H,31,32)
InChIKeyKBWFHWFLKAQAJE-UHFFFAOYSA-N
MW460.66 g/mol
LogP4.86
Rot. Bonds11

About 2-[[5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3,3-dimethylpentanoyl]amino]-3-methylbutanoic acid

2-[[5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3,3-dimethylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 91258928) has the molecular formula C27H44N2O4 and a molecular weight of 460.66 g/mol. Its IUPAC name is 2-[[5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3,3-dimethylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3,3-dimethylpentanoyl]amino]-3-methylbutanoic acid
PubChem CID91258928
Molecular FormulaC27H44N2O4
Molecular Weight460.66 g/mol
Exact Mass460.33
IUPAC Name2-[[5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3,3-dimethylpentanoyl]amino]-3-methylbutanoic acid
SMILESCCC1(c2cccc(OCCC(C)(C)CC(=O)NC(C(=O)O)C(C)C)c2)CCCCN(C)C1
InChIInChI=1S/C27H44N2O4/c1-7-27(13-8-9-15-29(6)19-27)21-11-10-12-22(17-21)33-16-14-26(4,5)18-23(30)28-24(20(2)3)25(31)32/h10-12,17,20,24H,7-9,13-16,18-19H2,1-6H3,(H,28,30)(H,31,32)
InChIKeyKBWFHWFLKAQAJE-UHFFFAOYSA-N
XLogP4.86
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.66
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3,3-dimethylpentanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3,3-dimethylpentanoyl]amino]-3-methylbutanoic acid (CID 91258928) is 2-[[5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3,3-dimethylpentanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3,3-dimethylpentanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3,3-dimethylpentanoyl]amino]-3-methylbutanoic acid is CCC1(c2cccc(OCCC(C)(C)CC(=O)NC(C(=O)O)C(C)C)c2)CCCCN(C)C1.
What is the InChIKey of 2-[[5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3,3-dimethylpentanoyl]amino]-3-methylbutanoic acid?
The InChIKey is KBWFHWFLKAQAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O4/c1-7-27(13-8-9-15-29(6)19-27)21-11-10-12-22(17-21)33-16-14-26(4,5)18-23(30)28-24(20(2)3)25(31)32/h10-12,17,20,24H,7-9,13-16,18-19H2,1-6H3,(H,28,30)(H,31,32).
What are the key properties of 2-[[5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3,3-dimethylpentanoyl]amino]-3-methylbutanoic acid?
2-[[5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3,3-dimethylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 460.66 g/mol, XLogP of 4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-3,3-dimethylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 91258928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).