3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid

C20H26N2O3 — CID 11595336

IUPAC3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H26N2O3/c23-18(24)6-3-13-1-4-17(5-2-13)21-19(25)22-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-2,4-5,14-16H,3,6-12H2,(H,23,24)(H2,21,22,25)
InChIKeyXHKMRJQBQASRKS-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.79
Rot. Bonds5

About 3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid

3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid (PubChem CID 11595336) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is 3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid
PubChem CID11595336
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C20H26N2O3/c23-18(24)6-3-13-1-4-17(5-2-13)21-19(25)22-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-2,4-5,14-16H,3,6-12H2,(H,23,24)(H2,21,22,25)
InChIKeyXHKMRJQBQASRKS-UHFFFAOYSA-N
XLogP3.79
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-adamantyl)-3-[4-(2-oxopropyl)phenyl]urea
CID 71595179
1-(1-adamantyl)-3-(4-tert-butylphenyl)urea
CID 108884866
4-(1-adamantylcarbamoylamino)benzamide
CID 108896054
3-[4-[(2-methylcyclopropyl)carbamoylamino]phenyl]propanoic acid
CID 115340883
4-[3-(1-adamantylamino)-3-oxopropyl]benzoic acid
CID 119181033
1-(1-adamantyl)-3-[4-(diaminomethylideneamino)phenyl]urea
CID 22141500
N'-(1-adamantyl)-N-(4-butylphenyl)oxamide
CID 108502507
4-(1-adamantylcarbamoylamino)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 24945764
4-(1-adamantylcarbamoylamino)-N-cyclopropylbenzamide
CID 17180551
2-[4-(1-adamantylcarbamoylamino)phenyl]-N-(thiophen-2-ylmethyl)acetamide
CID 121126857
4-(1-adamantylcarbamoylamino)-N-propylbenzamide
CID 17180776
1-(1-adamantyl)-3-[4-(4-aminophenyl)sulfonylphenyl]urea
CID 71602795

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid (CID 11595336) is 3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid?
The InChIKey is XHKMRJQBQASRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c23-18(24)6-3-13-1-4-17(5-2-13)21-19(25)22-20-10-14-7-15(11-20)9-16(8-14)12-20/h1-2,4-5,14-16H,3,6-12H2,(H,23,24)(H2,21,22,25).
What are the key properties of 3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid?
3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid has a molecular weight of 342.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-adamantylcarbamoylamino)phenyl]propanoic acid is sourced from PubChem (CID 11595336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).