(3R)-4-[(2-methyl-2-phenoxypropanoyl)amino]adamantane-1-carboxylic acid

C21H27NO4 — CID 23646479

IUPAC(3R)-4-[(2-methyl-2-phenoxypropanoyl)amino]adamantane-1-carboxylic acid
SMILESCC(C)(Oc1ccccc1)C(=O)NC1C2CC3C[C@@H]1CC(C(=O)O)(C3)C2
InChIInChI=1S/C21H27NO4/c1-20(2,26-16-6-4-3-5-7-16)18(23)22-17-14-8-13-9-15(17)12-21(10-13,11-14)19(24)25/h3-7,13-15,17H,8-12H2,1-2H3,(H,22,23)(H,24,25)/t13?,14-,15?,17?,21?/m1/s1
InChIKeyGIFJUNAMCWBYRP-WWQFYGKTSA-N
MW357.45 g/mol
LogP3.24
Rot. Bonds5

About (3R)-4-[(2-methyl-2-phenoxypropanoyl)amino]adamantane-1-carboxylic acid

(3R)-4-[(2-methyl-2-phenoxypropanoyl)amino]adamantane-1-carboxylic acid (PubChem CID 23646479) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is (3R)-4-[(2-methyl-2-phenoxypropanoyl)amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[(2-methyl-2-phenoxypropanoyl)amino]adamantane-1-carboxylic acid
PubChem CID23646479
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name(3R)-4-[(2-methyl-2-phenoxypropanoyl)amino]adamantane-1-carboxylic acid
SMILESCC(C)(Oc1ccccc1)C(=O)NC1C2CC3C[C@@H]1CC(C(=O)O)(C3)C2
InChIInChI=1S/C21H27NO4/c1-20(2,26-16-6-4-3-5-7-16)18(23)22-17-14-8-13-9-15(17)12-21(10-13,11-14)19(24)25/h3-7,13-15,17H,8-12H2,1-2H3,(H,22,23)(H,24,25)/t13?,14-,15?,17?,21?/m1/s1
InChIKeyGIFJUNAMCWBYRP-WWQFYGKTSA-N
XLogP3.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-4-[(2-methyl-2-phenoxypropanoyl)amino]adamantane-1-carboxylic acid with MolForge

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Related Compounds

3-(Adamantanylcarbonylamino)-3-(4-propoxyphenyl)propanoic acid
CID 4329131
4-[[2-(4-Chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 11545617
4-[(2-Methyl-2-phenoxypropanoyl)amino]adamantane-1-carboxamide
CID 11552169
4-[[2-(4-Methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 11552781
2-[4-[[2-(4-Chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]acetic acid
CID 11589528
3-[4-[[2-(4-Chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]propanoic acid
CID 11604154
4-[[2-(4-Chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 11610822
4-[[2-(2-Chlorophenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 11654021
4-[(2-Methyl-2-phenoxypropanoyl)amino]adamantane-1-carboxylic acid
CID 44438556
2-(4-chlorophenoxy)-N-[5-(hydroxymethyl)-2-adamantyl]-2-methylpropanamide
CID 44438568
3-[(1-Adamantylcarbonyl)amino]-3-(4-ethoxyphenyl)propanoic acid
CID 5197400
(1s,3r,4s,5s,7s)-4-{[2-(4-Methoxyphenoxy)-2-Methylpropanoyl]amino}adamantane-1-Carboxamide
CID 15942677

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2-methyl-2-phenoxypropanoyl)amino]adamantane-1-carboxylic acid?
The IUPAC name of (3R)-4-[(2-methyl-2-phenoxypropanoyl)amino]adamantane-1-carboxylic acid (CID 23646479) is (3R)-4-[(2-methyl-2-phenoxypropanoyl)amino]adamantane-1-carboxylic acid.
What is the SMILES notation for (3R)-4-[(2-methyl-2-phenoxypropanoyl)amino]adamantane-1-carboxylic acid?
The canonical SMILES for (3R)-4-[(2-methyl-2-phenoxypropanoyl)amino]adamantane-1-carboxylic acid is CC(C)(Oc1ccccc1)C(=O)NC1C2CC3C[C@@H]1CC(C(=O)O)(C3)C2.
What is the InChIKey of (3R)-4-[(2-methyl-2-phenoxypropanoyl)amino]adamantane-1-carboxylic acid?
The InChIKey is GIFJUNAMCWBYRP-WWQFYGKTSA-N. The full InChI is InChI=1S/C21H27NO4/c1-20(2,26-16-6-4-3-5-7-16)18(23)22-17-14-8-13-9-15(17)12-21(10-13,11-14)19(24)25/h3-7,13-15,17H,8-12H2,1-2H3,(H,22,23)(H,24,25)/t13?,14-,15?,17?,21?/m1/s1.
What are the key properties of (3R)-4-[(2-methyl-2-phenoxypropanoyl)amino]adamantane-1-carboxylic acid?
(3R)-4-[(2-methyl-2-phenoxypropanoyl)amino]adamantane-1-carboxylic acid has a molecular weight of 357.45 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2-methyl-2-phenoxypropanoyl)amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 23646479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).