3-[3-[1-[[(1R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoic acid

C24H32FNO3 — CID 59708297

IUPAC3-[3-[1-[[(1R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)cc(C(C)(C)C(=O)NC2C3CC4C[C@@H]2CC(F)(C4)C3)c1
InChIInChI=1S/C24H32FNO3/c1-14-6-15(4-5-20(27)28)10-19(7-14)23(2,3)22(29)26-21-17-8-16-9-18(21)13-24(25,11-16)12-17/h6-7,10,16-18,21H,4-5,8-9,11-13H2,1-3H3,(H,26,29)(H,27,28)/t16?,17-,18?,21?,24?/m1/s1
InChIKeyGMXUBXDSBHANRL-IMOSHDKJSA-N
MW401.52 g/mol
LogP4.32
Rot. Bonds6

About 3-[3-[1-[[(1R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoic acid

3-[3-[1-[[(1R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoic acid (PubChem CID 59708297) has the molecular formula C24H32FNO3 and a molecular weight of 401.52 g/mol. Its IUPAC name is 3-[3-[1-[[(1R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[1-[[(1R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoic acid
PubChem CID59708297
Molecular FormulaC24H32FNO3
Molecular Weight401.52 g/mol
Exact Mass401.24
IUPAC Name3-[3-[1-[[(1R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)cc(C(C)(C)C(=O)NC2C3CC4C[C@@H]2CC(F)(C4)C3)c1
InChIInChI=1S/C24H32FNO3/c1-14-6-15(4-5-20(27)28)10-19(7-14)23(2,3)22(29)26-21-17-8-16-9-18(21)13-24(25,11-16)12-17/h6-7,10,16-18,21H,4-5,8-9,11-13H2,1-3H3,(H,26,29)(H,27,28)/t16?,17-,18?,21?,24?/m1/s1
InChIKeyGMXUBXDSBHANRL-IMOSHDKJSA-N
XLogP4.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[[(1R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[1-[[(1R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoic acid (CID 59708297) is 3-[3-[1-[[(1R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[1-[[(1R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[1-[[(1R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoic acid is Cc1cc(CCC(=O)O)cc(C(C)(C)C(=O)NC2C3CC4C[C@@H]2CC(F)(C4)C3)c1.
What is the InChIKey of 3-[3-[1-[[(1R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoic acid?
The InChIKey is GMXUBXDSBHANRL-IMOSHDKJSA-N. The full InChI is InChI=1S/C24H32FNO3/c1-14-6-15(4-5-20(27)28)10-19(7-14)23(2,3)22(29)26-21-17-8-16-9-18(21)13-24(25,11-16)12-17/h6-7,10,16-18,21H,4-5,8-9,11-13H2,1-3H3,(H,26,29)(H,27,28)/t16?,17-,18?,21?,24?/m1/s1.
What are the key properties of 3-[3-[1-[[(1R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoic acid?
3-[3-[1-[[(1R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoic acid has a molecular weight of 401.52 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[[(1R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]-5-methylphenyl]propanoic acid is sourced from PubChem (CID 59708297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).