3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]propanoic acid

C23H30ClNO4 — CID 11604154

IUPAC3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]propanoic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(CCC(=O)O)(C3)C2
InChIInChI=1S/C23H30ClNO4/c1-22(2,29-18-5-3-17(24)4-6-18)21(28)25-20-15-9-14-10-16(20)13-23(11-14,12-15)8-7-19(26)27/h3-6,14-16,20H,7-13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyHHSFEYNQHTXPDX-UHFFFAOYSA-N
MW419.95 g/mol
LogP4.67
Rot. Bonds7

About 3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]propanoic acid

3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]propanoic acid (PubChem CID 11604154) has the molecular formula C23H30ClNO4 and a molecular weight of 419.95 g/mol. Its IUPAC name is 3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]propanoic acid
PubChem CID11604154
Molecular FormulaC23H30ClNO4
Molecular Weight419.95 g/mol
Exact Mass419.19
IUPAC Name3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]propanoic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(CCC(=O)O)(C3)C2
InChIInChI=1S/C23H30ClNO4/c1-22(2,29-18-5-3-17(24)4-6-18)21(28)25-20-15-9-14-10-16(20)13-23(11-14,12-15)8-7-19(26)27/h3-6,14-16,20H,7-13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyHHSFEYNQHTXPDX-UHFFFAOYSA-N
XLogP4.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]propanoic acid with MolForge

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Related Compounds

4-[[2-(4-Chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 11545617
4-[(2-Methyl-2-phenoxypropanoyl)amino]adamantane-1-carboxamide
CID 11552169
2-[4-[[2-(4-Chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]acetic acid
CID 11589528
2-(4-chloro-phenoxy)-2-methyl-N-(5-sulfamoyl-adamantan-2-yl)-propionamide
CID 11604308
4-[[2-(4-Chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 11610822
2-(4-chloro-phenoxy)-2-methyl-N-(5-methylsulfamoyl-adamantan-2-yl)-propionamide
CID 11626362
4-[[2-(2-Chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 11654021
4-[[[4-[[2-(4-Chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carbonyl]amino]methyl]benzoic acid
CID 11670914
2-(4-chloro-phenoxy)-N-(5-dimethylsulfamoyl-adamantan-2-yl)-2-methyl-propionamide
CID 11712182
4-(2-(4-Chlorophenoxy)-2-methylpropanamido)bicyclo[2.2.2]octane-1-carboxamide
CID 16049788
4-[(2-Methyl-2-phenoxypropanoyl)amino]adamantane-1-carboxylic acid
CID 44438556
N-(2-amino-2-oxoethyl)-4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 44438566

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]propanoic acid (CID 11604154) is 3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]propanoic acid is CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(CCC(=O)O)(C3)C2.
What is the InChIKey of 3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]propanoic acid?
The InChIKey is HHSFEYNQHTXPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO4/c1-22(2,29-18-5-3-17(24)4-6-18)21(28)25-20-15-9-14-10-16(20)13-23(11-14,12-15)8-7-19(26)27/h3-6,14-16,20H,7-13H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]propanoic acid?
3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]propanoic acid has a molecular weight of 419.95 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]propanoic acid is sourced from PubChem (CID 11604154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).