3-(adamantane-1-carbonylamino)-3-(4-tert-butylphenyl)propanoic acid

C24H33NO3 — CID 5236755

IUPAC3-(adamantane-1-carbonylamino)-3-(4-tert-butylphenyl)propanoic acid
SMILESCC(C)(C)c1ccc(C(CC(=O)O)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H33NO3/c1-23(2,3)19-6-4-18(5-7-19)20(11-21(26)27)25-22(28)24-12-15-8-16(13-24)10-17(9-15)14-24/h4-7,15-17,20H,8-14H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyABGMROJQDYKVHQ-UHFFFAOYSA-N
MW383.53 g/mol
LogP4.83
Rot. Bonds5

About 3-(adamantane-1-carbonylamino)-3-(4-tert-butylphenyl)propanoic acid

3-(adamantane-1-carbonylamino)-3-(4-tert-butylphenyl)propanoic acid (PubChem CID 5236755) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is 3-(adamantane-1-carbonylamino)-3-(4-tert-butylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(adamantane-1-carbonylamino)-3-(4-tert-butylphenyl)propanoic acid
PubChem CID5236755
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Name3-(adamantane-1-carbonylamino)-3-(4-tert-butylphenyl)propanoic acid
SMILESCC(C)(C)c1ccc(C(CC(=O)O)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C24H33NO3/c1-23(2,3)19-6-4-18(5-7-19)20(11-21(26)27)25-22(28)24-12-15-8-16(13-24)10-17(9-15)14-24/h4-7,15-17,20H,8-14H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyABGMROJQDYKVHQ-UHFFFAOYSA-N
XLogP4.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonylamino)-3-(4-tert-butylphenyl)propanoic acid?
The IUPAC name of 3-(adamantane-1-carbonylamino)-3-(4-tert-butylphenyl)propanoic acid (CID 5236755) is 3-(adamantane-1-carbonylamino)-3-(4-tert-butylphenyl)propanoic acid.
What is the SMILES notation for 3-(adamantane-1-carbonylamino)-3-(4-tert-butylphenyl)propanoic acid?
The canonical SMILES for 3-(adamantane-1-carbonylamino)-3-(4-tert-butylphenyl)propanoic acid is CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 3-(adamantane-1-carbonylamino)-3-(4-tert-butylphenyl)propanoic acid?
The InChIKey is ABGMROJQDYKVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO3/c1-23(2,3)19-6-4-18(5-7-19)20(11-21(26)27)25-22(28)24-12-15-8-16(13-24)10-17(9-15)14-24/h4-7,15-17,20H,8-14H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of 3-(adamantane-1-carbonylamino)-3-(4-tert-butylphenyl)propanoic acid?
3-(adamantane-1-carbonylamino)-3-(4-tert-butylphenyl)propanoic acid has a molecular weight of 383.53 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(adamantane-1-carbonylamino)-3-(4-tert-butylphenyl)propanoic acid is sourced from PubChem (CID 5236755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).