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

C23H30FNO3 — CID 59658200

IUPAC3-[3-[1-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid
SMILESCC(C)(C(=O)NC1[C@@H]2CC3C[C@H]1CC(F)(C3)C2)c1cccc(CCC(=O)O)c1
InChIInChI=1S/C23H30FNO3/c1-22(2,18-5-3-4-14(10-18)6-7-19(26)27)21(28)25-20-16-8-15-9-17(20)13-23(24,11-15)12-16/h3-5,10,15-17,20H,6-9,11-13H2,1-2H3,(H,25,28)(H,26,27)/t15?,16-,17+,20?,23?
InChIKeyZXUSEOKYSVNUGR-CGJNBCPZSA-N
MW387.50 g/mol
LogP4.01
Rot. Bonds6

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

3-[3-[1-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid (PubChem CID 59658200) has the molecular formula C23H30FNO3 and a molecular weight of 387.50 g/mol. Its IUPAC name is 3-[3-[1-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[1-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid
PubChem CID59658200
Molecular FormulaC23H30FNO3
Molecular Weight387.50 g/mol
Exact Mass387.22
IUPAC Name3-[3-[1-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid
SMILESCC(C)(C(=O)NC1[C@@H]2CC3C[C@H]1CC(F)(C3)C2)c1cccc(CCC(=O)O)c1
InChIInChI=1S/C23H30FNO3/c1-22(2,18-5-3-4-14(10-18)6-7-19(26)27)21(28)25-20-16-8-15-9-17(20)13-23(24,11-15)12-16/h3-5,10,15-17,20H,6-9,11-13H2,1-2H3,(H,25,28)(H,26,27)/t15?,16-,17+,20?,23?
InChIKeyZXUSEOKYSVNUGR-CGJNBCPZSA-N
XLogP4.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[1-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid (CID 59658200) is 3-[3-[1-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[1-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[1-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid is CC(C)(C(=O)NC1[C@@H]2CC3C[C@H]1CC(F)(C3)C2)c1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[1-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid?
The InChIKey is ZXUSEOKYSVNUGR-CGJNBCPZSA-N. The full InChI is InChI=1S/C23H30FNO3/c1-22(2,18-5-3-4-14(10-18)6-7-19(26)27)21(28)25-20-16-8-15-9-17(20)13-23(24,11-15)12-16/h3-5,10,15-17,20H,6-9,11-13H2,1-2H3,(H,25,28)(H,26,27)/t15?,16-,17+,20?,23?.
What are the key properties of 3-[3-[1-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid?
3-[3-[1-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid has a molecular weight of 387.50 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[[(1S,3R)-5-fluoro-2-adamantyl]amino]-2-methyl-1-oxopropan-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 59658200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).