4-(1-adamantylamino)-2,3-dimethyl-4-oxobutanoic acid

C16H25NO3 — CID 22090292

IUPAC4-(1-adamantylamino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25NO3/c1-9(10(2)15(19)20)14(18)17-16-6-11-3-12(7-16)5-13(4-11)8-16/h9-13H,3-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyZRVIDFVCEOOKQL-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.43
Rot. Bonds4

About 4-(1-adamantylamino)-2,3-dimethyl-4-oxobutanoic acid

4-(1-adamantylamino)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 22090292) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-(1-adamantylamino)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1-adamantylamino)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID22090292
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name4-(1-adamantylamino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25NO3/c1-9(10(2)15(19)20)14(18)17-16-6-11-3-12(7-16)5-13(4-11)8-16/h9-13H,3-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyZRVIDFVCEOOKQL-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-adamantyl)-3-amino-2-methylbutanamide
CID 113416044
(2S)-N-(1-adamantyl)-2-aminopropanamide;hydrochloride
CID 119261551
N-(1-adamantyl)-4-amino-2-methylbutanamide
CID 80541317
2-[2-(1-adamantyl)hydrazinyl]propanoic acid;hydrochloride
CID 70525971
(2S)-N-(1-adamantyl)-2-[formyl(methyl)amino]-3-methylbutanamide
CID 134831249
N-[1-(1-adamantylamino)-1-oxopropan-2-yl]benzamide
CID 146122763
2,3-dimethyl-4-[(1-methylcyclopentyl)amino]-4-oxobutanoic acid
CID 103498024
2-(1-adamantyl)-2-(methylamino)acetic acid
CID 11229817
3-(1-adamantylcarbamoylamino)butanoic acid
CID 23968433
4-[[1-(hydroxymethyl)cyclopentyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498282
(2S)-N-(1-adamantyl)-2-(4-chlorophenyl)sulfanylpropanamide
CID 7816486
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] N,N-diethylcarbamodithioate
CID 8818642

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylamino)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(1-adamantylamino)-2,3-dimethyl-4-oxobutanoic acid (CID 22090292) is 4-(1-adamantylamino)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(1-adamantylamino)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(1-adamantylamino)-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantylamino)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is ZRVIDFVCEOOKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-9(10(2)15(19)20)14(18)17-16-6-11-3-12(7-16)5-13(4-11)8-16/h9-13H,3-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-(1-adamantylamino)-2,3-dimethyl-4-oxobutanoic acid?
4-(1-adamantylamino)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylamino)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 22090292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).