[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate

C23H30FNO3S — CID 7650953

IUPAC[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESC[C@H](NC(=O)COC(=O)CCSc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30FNO3S/c1-15(23-11-16-8-17(12-23)10-18(9-16)13-23)25-21(26)14-28-22(27)6-7-29-20-4-2-19(24)3-5-20/h2-5,15-18H,6-14H2,1H3,(H,25,26)/t15-,16?,17?,18?,23?/m0/s1
InChIKeyIDIKWTJESZSMPK-SCUMNGBJSA-N
MW419.56 g/mol
LogP4.57
Rot. Bonds8

About [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 7650953) has the molecular formula C23H30FNO3S and a molecular weight of 419.56 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID7650953
Molecular FormulaC23H30FNO3S
Molecular Weight419.56 g/mol
Exact Mass419.19
IUPAC Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESC[C@H](NC(=O)COC(=O)CCSc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30FNO3S/c1-15(23-11-16-8-17(12-23)10-18(9-16)13-23)25-21(26)14-28-22(27)6-7-29-20-4-2-19(24)3-5-20/h2-5,15-18H,6-14H2,1H3,(H,25,26)/t15-,16?,17?,18?,23?/m0/s1
InChIKeyIDIKWTJESZSMPK-SCUMNGBJSA-N
XLogP4.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759013
[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 42976650
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 8000690
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750244
[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 9458262
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734397
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489152
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 7863390
N-[(1S)-1-(1-adamantyl)ethyl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 7737036
[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate
CID 16531163
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703887
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7972411

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (CID 7650953) is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate is C[C@H](NC(=O)COC(=O)CCSc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is IDIKWTJESZSMPK-SCUMNGBJSA-N. The full InChI is InChI=1S/C23H30FNO3S/c1-15(23-11-16-8-17(12-23)10-18(9-16)13-23)25-21(26)14-28-22(27)6-7-29-20-4-2-19(24)3-5-20/h2-5,15-18H,6-14H2,1H3,(H,25,26)/t15-,16?,17?,18?,23?/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 419.56 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7650953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).