3-[[2-(1-adamantyl)acetyl]-benzylamino]propanoic acid

C22H29NO3 — CID 57474992

IUPAC3-[[2-(1-adamantyl)acetyl]-benzylamino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1)C(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29NO3/c24-20(14-22-11-17-8-18(12-22)10-19(9-17)13-22)23(7-6-21(25)26)15-16-4-2-1-3-5-16/h1-5,17-19H,6-15H2,(H,25,26)
InChIKeyFCOSBXCJZCSHSF-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.10
Rot. Bonds7

About 3-[[2-(1-adamantyl)acetyl]-benzylamino]propanoic acid

3-[[2-(1-adamantyl)acetyl]-benzylamino]propanoic acid (PubChem CID 57474992) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-[[2-(1-adamantyl)acetyl]-benzylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(1-adamantyl)acetyl]-benzylamino]propanoic acid
PubChem CID57474992
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name3-[[2-(1-adamantyl)acetyl]-benzylamino]propanoic acid
SMILESO=C(O)CCN(Cc1ccccc1)C(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29NO3/c24-20(14-22-11-17-8-18(12-22)10-19(9-17)13-22)23(7-6-21(25)26)15-16-4-2-1-3-5-16/h1-5,17-19H,6-15H2,(H,25,26)
InChIKeyFCOSBXCJZCSHSF-UHFFFAOYSA-N
XLogP4.10
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[benzyl-(2-methylsulfanylacetyl)amino]propanoic acid
CID 45343218
3-[benzyl(pentanoyl)amino]propanoic acid
CID 82323494
2-(1-adamantyl)-N-benzylacetamide
CID 3560004
3-[benzyl-[3-(2-phenylethylamino)propanoyl]amino]propanoic acid
CID 10814125
3-(1-adamantyl)-1-benzyl-1-ethylurea
CID 108896014
2-(1-adamantyl)-N-(cyanomethyl)-N-phenylacetamide
CID 112772698
2-(1-adamantyl)acetic acid;butanedioic acid;2,2-diphenylacetic acid;pentanedioic acid;4-phenylbutanoic acid
CID 67601507
5-[(3-amino-3-oxopropyl)-benzylamino]-5-oxopentanoic acid
CID 28642443
4-[benzyl-[2-(1,4-dithian-2-yl)acetyl]amino]butanoic acid
CID 120536393
6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid
CID 60948107
3-[3-[acetyl(benzyl)amino]propanoyl-methylamino]propanoic acid
CID 119232553
1-[4-[2-(1-adamantyl)acetyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 108534538

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-adamantyl)acetyl]-benzylamino]propanoic acid?
The IUPAC name of 3-[[2-(1-adamantyl)acetyl]-benzylamino]propanoic acid (CID 57474992) is 3-[[2-(1-adamantyl)acetyl]-benzylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(1-adamantyl)acetyl]-benzylamino]propanoic acid?
The canonical SMILES for 3-[[2-(1-adamantyl)acetyl]-benzylamino]propanoic acid is O=C(O)CCN(Cc1ccccc1)C(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[[2-(1-adamantyl)acetyl]-benzylamino]propanoic acid?
The InChIKey is FCOSBXCJZCSHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c24-20(14-22-11-17-8-18(12-22)10-19(9-17)13-22)23(7-6-21(25)26)15-16-4-2-1-3-5-16/h1-5,17-19H,6-15H2,(H,25,26).
What are the key properties of 3-[[2-(1-adamantyl)acetyl]-benzylamino]propanoic acid?
3-[[2-(1-adamantyl)acetyl]-benzylamino]propanoic acid has a molecular weight of 355.48 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-adamantyl)acetyl]-benzylamino]propanoic acid is sourced from PubChem (CID 57474992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).