3-(2-adamantylamino)propanoic acid

C13H21NO2 — CID 43405878

IUPAC3-(2-adamantylamino)propanoic acid
SMILESO=C(O)CCNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H21NO2/c15-12(16)1-2-14-13-10-4-8-3-9(6-10)7-11(13)5-8/h8-11,13-14H,1-7H2,(H,15,16)
InChIKeyZANCXJKKWSUYOJ-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.88
Rot. Bonds4

About 3-(2-adamantylamino)propanoic acid

3-(2-adamantylamino)propanoic acid (PubChem CID 43405878) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(2-adamantylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-adamantylamino)propanoic acid
PubChem CID43405878
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-(2-adamantylamino)propanoic acid
SMILESO=C(O)CCNC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C13H21NO2/c15-12(16)1-2-14-13-10-4-8-3-9(6-10)7-11(13)5-8/h8-11,13-14H,1-7H2,(H,15,16)
InChIKeyZANCXJKKWSUYOJ-UHFFFAOYSA-N
XLogP1.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1-Adamantylamino)methyl]-3,3,3-trifluoropropanoic acid
CID 103231295
2-(2-Adamantylazaniumyl)acetate
CID 1631537
Adamantan-2-ylglycine
CID 1631538
3-[[4-[(4-Aminocyclohexyl)methyl]cyclohexyl]amino]propanoic acid
CID 22750449
3-(Adamantan-1-ylamino)propanoic acid
CID 23009179
3-(1-Adamantylmethylamino)propanoic acid
CID 43386837
3-[2-(1-Adamantyl)ethylamino]propanoic acid
CID 43386840
(2S)-2-(2-adamantylamino)propanoic acid
CID 54391928
2-(2-Adamantylamino)propanoic acid
CID 61499688
3-[(2,6-Dibutyl-4-methylcyclohexyl)amino]propanoic acid
CID 67952897
2-(2-Adamantylamino)propanoic acid;hydrochloride
CID 69627497
3-[2-(1-Adamantyl)ethylamino]propanoic acid;hydrochloride
CID 69925048

Frequently Asked Questions

What is the IUPAC name of 3-(2-adamantylamino)propanoic acid?
The IUPAC name of 3-(2-adamantylamino)propanoic acid (CID 43405878) is 3-(2-adamantylamino)propanoic acid.
What is the SMILES notation for 3-(2-adamantylamino)propanoic acid?
The canonical SMILES for 3-(2-adamantylamino)propanoic acid is O=C(O)CCNC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-(2-adamantylamino)propanoic acid?
The InChIKey is ZANCXJKKWSUYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c15-12(16)1-2-14-13-10-4-8-3-9(6-10)7-11(13)5-8/h8-11,13-14H,1-7H2,(H,15,16).
What are the key properties of 3-(2-adamantylamino)propanoic acid?
3-(2-adamantylamino)propanoic acid has a molecular weight of 223.32 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-adamantylamino)propanoic acid is sourced from PubChem (CID 43405878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).