2-(adamantane-1-carbonylamino)-3-phenylpropanoic acid

C20H25NO3 — CID 4961917

IUPAC2-(adamantane-1-carbonylamino)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25NO3/c22-18(23)17(9-13-4-2-1-3-5-13)21-19(24)20-10-14-6-15(11-20)8-16(7-14)12-20/h1-5,14-17H,6-12H2,(H,21,24)(H,22,23)
InChIKeyCPOZZGCEUIQCFV-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.01
Rot. Bonds5

About 2-(adamantane-1-carbonylamino)-3-phenylpropanoic acid

2-(adamantane-1-carbonylamino)-3-phenylpropanoic acid (PubChem CID 4961917) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-(adamantane-1-carbonylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(adamantane-1-carbonylamino)-3-phenylpropanoic acid
PubChem CID4961917
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2-(adamantane-1-carbonylamino)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H25NO3/c22-18(23)17(9-13-4-2-1-3-5-13)21-19(24)20-10-14-6-15(11-20)8-16(7-14)12-20/h1-5,14-17H,6-12H2,(H,21,24)(H,22,23)
InChIKeyCPOZZGCEUIQCFV-UHFFFAOYSA-N
XLogP3.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(adamantane-1-carbonylamino)-3-phenylpropanoic acid (CID 4961917) is 2-(adamantane-1-carbonylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(adamantane-1-carbonylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(adamantane-1-carbonylamino)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonylamino)-3-phenylpropanoic acid?
The InChIKey is CPOZZGCEUIQCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c22-18(23)17(9-13-4-2-1-3-5-13)21-19(24)20-10-14-6-15(11-20)8-16(7-14)12-20/h1-5,14-17H,6-12H2,(H,21,24)(H,22,23).
What are the key properties of 2-(adamantane-1-carbonylamino)-3-phenylpropanoic acid?
2-(adamantane-1-carbonylamino)-3-phenylpropanoic acid has a molecular weight of 327.42 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 4961917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).