2-[[4-(1-adamantyl)benzoyl]amino]propanoic acid

C20H25NO3 — CID 6620649

IUPAC2-[[4-(1-adamantyl)benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)O
InChIInChI=1S/C20H25NO3/c1-12(19(23)24)21-18(22)16-2-4-17(5-3-16)20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,12-15H,6-11H2,1H3,(H,21,22)(H,23,24)
InChIKeyPOVNRMZQJADAAM-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.36
Rot. Bonds4

About 2-[[4-(1-adamantyl)benzoyl]amino]propanoic acid

2-[[4-(1-adamantyl)benzoyl]amino]propanoic acid (PubChem CID 6620649) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-[[4-(1-adamantyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-(1-adamantyl)benzoyl]amino]propanoic acid
PubChem CID6620649
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2-[[4-(1-adamantyl)benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)O
InChIInChI=1S/C20H25NO3/c1-12(19(23)24)21-18(22)16-2-4-17(5-3-16)20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,12-15H,6-11H2,1H3,(H,21,22)(H,23,24)
InChIKeyPOVNRMZQJADAAM-UHFFFAOYSA-N
XLogP3.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[4-(1-carboxyethylcarbamoyl)benzoyl]amino]propanoic acid
CID 4130949
(2R)-2-[[4-[[(1R)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571784
methyl (2S)-2-[[(2R)-2-[[4-(1-adamantyl)benzoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 92654575
(2S)-2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 2133286
2-[[(5S,7R)-3-(4-methylphenyl)adamantane-1-carbonyl]amino]propanoic acid
CID 6591742
N-[1-(1-adamantylamino)-1-oxopropan-2-yl]benzamide
CID 146122763
2-[(4-propan-2-ylbenzoyl)amino]propanoic acid
CID 16769025
4-(1-adamantyl)-N-[1-(3-ethoxypropylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 46505966
2-[(4-cyclopentylbenzoyl)amino]propanoic acid
CID 110466073
4-(1-adamantyl)-N-[4-methyl-1-[(5-methyl-2-pyridinyl)amino]-1-oxopentan-2-yl]benzamide
CID 46505986
4-(1-adamantyl)-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 15994700
2-[(4-cyclohexylbenzoyl)amino]propanoic acid
CID 110466195

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-adamantyl)benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[4-(1-adamantyl)benzoyl]amino]propanoic acid (CID 6620649) is 2-[[4-(1-adamantyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-(1-adamantyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-(1-adamantyl)benzoyl]amino]propanoic acid is CC(NC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(1-adamantyl)benzoyl]amino]propanoic acid?
The InChIKey is POVNRMZQJADAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-12(19(23)24)21-18(22)16-2-4-17(5-3-16)20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,12-15H,6-11H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[4-(1-adamantyl)benzoyl]amino]propanoic acid?
2-[[4-(1-adamantyl)benzoyl]amino]propanoic acid has a molecular weight of 327.42 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-adamantyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 6620649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).