3-[3-[1-(2-adamantylamino)-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid

C23H31NO3 — CID 59658127

IUPAC3-[3-[1-(2-adamantylamino)-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid
SMILESCC(C)(C(=O)NC1C2CC3CC(C2)CC1C3)c1cccc(CCC(=O)O)c1
InChIInChI=1S/C23H31NO3/c1-23(2,19-5-3-4-14(13-19)6-7-20(25)26)22(27)24-21-17-9-15-8-16(11-17)12-18(21)10-15/h3-5,13,15-18,21H,6-12H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyAFOSRNKOSLIHOU-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.92
Rot. Bonds6

About 3-[3-[1-(2-adamantylamino)-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid

3-[3-[1-(2-adamantylamino)-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid (PubChem CID 59658127) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-[3-[1-(2-adamantylamino)-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[1-(2-adamantylamino)-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid
PubChem CID59658127
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name3-[3-[1-(2-adamantylamino)-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid
SMILESCC(C)(C(=O)NC1C2CC3CC(C2)CC1C3)c1cccc(CCC(=O)O)c1
InChIInChI=1S/C23H31NO3/c1-23(2,19-5-3-4-14(13-19)6-7-20(25)26)22(27)24-21-17-9-15-8-16(11-17)12-18(21)10-15/h3-5,13,15-18,21H,6-12H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyAFOSRNKOSLIHOU-UHFFFAOYSA-N
XLogP3.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-[1-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid
CID 59658200
N-(2-adamantyl)-2-methyl-2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide
CID 59658233
N-(2-adamantyl)-2-(3-cyanophenyl)-2-methylpropanamide
CID 59658247
3-[3-[1-[[(1R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoic acid
CID 59708297
N-(2-adamantyl)-2-methyl-2-(2-methylphenyl)propanamide
CID 59658227
N,N'-bis(2-adamantyl)-2,2-dimethylpropanediamide
CID 8990556
3-[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]propanoic acid
CID 120538121
3-[3-[difluoro-(2-methylphenyl)methyl]phenyl]propanoic acid
CID 175027747
3-[3-(4-tert-butylcyclohexyl)phenyl]propanoic acid
CID 117466138
3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid
CID 115339348
2-methyl-N-(3-methyl-2-bicyclo[3.3.1]nonanyl)-2-[3-[(E)-3-methylidenehex-1-enyl]phenyl]propanamide
CID 142912166
3-[3-[(1-fluorocyclopropyl)methyl]phenyl]propanoic acid
CID 84725018

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(2-adamantylamino)-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[1-(2-adamantylamino)-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid (CID 59658127) is 3-[3-[1-(2-adamantylamino)-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[1-(2-adamantylamino)-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[1-(2-adamantylamino)-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid is CC(C)(C(=O)NC1C2CC3CC(C2)CC1C3)c1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[1-(2-adamantylamino)-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid?
The InChIKey is AFOSRNKOSLIHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-23(2,19-5-3-4-14(13-19)6-7-20(25)26)22(27)24-21-17-9-15-8-16(11-17)12-18(21)10-15/h3-5,13,15-18,21H,6-12H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of 3-[3-[1-(2-adamantylamino)-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid?
3-[3-[1-(2-adamantylamino)-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid has a molecular weight of 369.51 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(2-adamantylamino)-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 59658127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).