3-methyl-3-[4-(2-phenylethoxy)butanoylamino]pentanoic acid

C18H27NO4 — CID 75429166

IUPAC3-methyl-3-[4-(2-phenylethoxy)butanoylamino]pentanoic acid
SMILESCCC(C)(CC(=O)O)NC(=O)CCCOCCc1ccccc1
InChIInChI=1S/C18H27NO4/c1-3-18(2,14-17(21)22)19-16(20)10-7-12-23-13-11-15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-14H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyHVYRKZQOWRYJSG-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.79
Rot. Bonds11

About 3-methyl-3-[4-(2-phenylethoxy)butanoylamino]pentanoic acid

3-methyl-3-[4-(2-phenylethoxy)butanoylamino]pentanoic acid (PubChem CID 75429166) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-methyl-3-[4-(2-phenylethoxy)butanoylamino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-3-[4-(2-phenylethoxy)butanoylamino]pentanoic acid
PubChem CID75429166
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name3-methyl-3-[4-(2-phenylethoxy)butanoylamino]pentanoic acid
SMILESCCC(C)(CC(=O)O)NC(=O)CCCOCCc1ccccc1
InChIInChI=1S/C18H27NO4/c1-3-18(2,14-17(21)22)19-16(20)10-7-12-23-13-11-15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-14H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyHVYRKZQOWRYJSG-UHFFFAOYSA-N
XLogP2.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-2-cyclopropylpropan-2-yl)-4-(2-phenylethoxy)butanamide;hydrochloride
CID 119573465
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(2-phenylethoxy)butanamide
CID 51094975
3-[4-(2-phenylethoxy)butanoylamino]butanoic acid
CID 119220650
N-(1-bromo-3-methylpentan-3-yl)-4-phenylbutanamide
CID 114153222
3-methyl-3-(3-thiophen-3-ylpropanoylamino)pentanoic acid
CID 75482441
4-methyl-4-[[2-(2-phenylethoxy)acetyl]amino]pentanoic acid
CID 119204238
2-[1-[4-(2-phenylethoxy)butanoylamino]cyclobutyl]acetic acid
CID 119217192
N-(2-methylbutan-2-yl)-4-phenoxybutanamide
CID 17372829
2-methyl-2-[[2-(2-phenylethoxy)acetyl]amino]propanoic acid
CID 119187691
N-[6-(2-phenylethoxy)hexyl]acetamide
CID 67657412
2-(4-ethoxybutanoylamino)-2-phenylbutanoic acid
CID 119201999
(3R)-3-methyl-3-(octanoylamino)-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 162388155

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-(2-phenylethoxy)butanoylamino]pentanoic acid?
The IUPAC name of 3-methyl-3-[4-(2-phenylethoxy)butanoylamino]pentanoic acid (CID 75429166) is 3-methyl-3-[4-(2-phenylethoxy)butanoylamino]pentanoic acid.
What is the SMILES notation for 3-methyl-3-[4-(2-phenylethoxy)butanoylamino]pentanoic acid?
The canonical SMILES for 3-methyl-3-[4-(2-phenylethoxy)butanoylamino]pentanoic acid is CCC(C)(CC(=O)O)NC(=O)CCCOCCc1ccccc1.
What is the InChIKey of 3-methyl-3-[4-(2-phenylethoxy)butanoylamino]pentanoic acid?
The InChIKey is HVYRKZQOWRYJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-3-18(2,14-17(21)22)19-16(20)10-7-12-23-13-11-15-8-5-4-6-9-15/h4-6,8-9H,3,7,10-14H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-methyl-3-[4-(2-phenylethoxy)butanoylamino]pentanoic acid?
3-methyl-3-[4-(2-phenylethoxy)butanoylamino]pentanoic acid has a molecular weight of 321.42 g/mol, XLogP of 2.79, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[4-(2-phenylethoxy)butanoylamino]pentanoic acid is sourced from PubChem (CID 75429166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).