[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate

C23H29FN2O4 — CID 8554124

IUPAC[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
SMILESC[C@H](OC(=O)CCc1ccc(F)cc1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H29FN2O4/c1-14(30-20(27)7-4-15-2-5-19(24)6-3-15)21(28)25-22(29)26-23-11-16-8-17(12-23)10-18(9-16)13-23/h2-3,5-6,14,16-18H,4,7-13H2,1H3,(H2,25,26,28,29)/t14-,16?,17?,18?,23?/m0/s1
InChIKeyGYPHJLFIPXJWEF-YLUBKRJZSA-N
MW416.49 g/mol
LogP3.48
Rot. Bonds6

About [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate

[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate (PubChem CID 8554124) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
PubChem CID8554124
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
SMILESC[C@H](OC(=O)CCc1ccc(F)cc1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H29FN2O4/c1-14(30-20(27)7-4-15-2-5-19(24)6-3-15)21(28)25-22(29)26-23-11-16-8-17(12-23)10-18(9-16)13-23/h2-3,5-6,14,16-18H,4,7-13H2,1H3,(H2,25,26,28,29)/t14-,16?,17?,18?,23?/m0/s1
InChIKeyGYPHJLFIPXJWEF-YLUBKRJZSA-N
XLogP3.48
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 4-thiophen-2-ylbutanoate
CID 9483969
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553461
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654611
[1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-(1-adamantylcarbamoylamino)propanoate
CID 42900435
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789451
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590367
N-(1-adamantyl)-2-(4-fluorophenyl)-2-methoxyacetamide
CID 43902743
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 42902130
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553372
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-tert-butylphenyl)propanoate
CID 8506828
[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8814797
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8999083

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate?
The IUPAC name of [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate (CID 8554124) is [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate.
What is the SMILES notation for [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate?
The canonical SMILES for [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate is C[C@H](OC(=O)CCc1ccc(F)cc1)C(=O)NC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate?
The InChIKey is GYPHJLFIPXJWEF-YLUBKRJZSA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-14(30-20(27)7-4-15-2-5-19(24)6-3-15)21(28)25-22(29)26-23-11-16-8-17(12-23)10-18(9-16)13-23/h2-3,5-6,14,16-18H,4,7-13H2,1H3,(H2,25,26,28,29)/t14-,16?,17?,18?,23?/m0/s1.
What are the key properties of [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate?
[(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate has a molecular weight of 416.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 8554124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).