[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate

C22H24FNO4 — CID 8667325

IUPAC[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)O[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)cc1F
InChIInChI=1S/C22H24FNO4/c1-14(28-21(25)13-15-10-11-20(27-2)18(23)12-15)22(26)24-19-9-5-7-16-6-3-4-8-17(16)19/h3-4,6,8,10-12,14,19H,5,7,9,13H2,1-2H3,(H,24,26)/t14-,19-/m0/s1
InChIKeyXJIHARKEPKPMPD-LIRRHRJNSA-N
MW385.44 g/mol
LogP3.50
Rot. Bonds6

About [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate

[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate (PubChem CID 8667325) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
PubChem CID8667325
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Name[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)O[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)cc1F
InChIInChI=1S/C22H24FNO4/c1-14(28-21(25)13-15-10-11-20(27-2)18(23)12-15)22(26)24-19-9-5-7-16-6-3-4-8-17(16)19/h3-4,6,8,10-12,14,19H,5,7,9,13H2,1-2H3,(H,24,26)/t14-,19-/m0/s1
InChIKeyXJIHARKEPKPMPD-LIRRHRJNSA-N
XLogP3.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759159
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-methoxyphenyl)acetate
CID 7705498
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667346
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667306
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718320
(2S)-2-(2-methoxyphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 99132182
3-fluoro-4-methoxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 32745617
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8550327
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 7795763
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667211
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667212
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(2-methylphenoxy)acetate
CID 7767797

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The IUPAC name of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate (CID 8667325) is [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The canonical SMILES for [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate is COc1ccc(CC(=O)O[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)cc1F.
What is the InChIKey of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate?
The InChIKey is XJIHARKEPKPMPD-LIRRHRJNSA-N. The full InChI is InChI=1S/C22H24FNO4/c1-14(28-21(25)13-15-10-11-20(27-2)18(23)12-15)22(26)24-19-9-5-7-16-6-3-4-8-17(16)19/h3-4,6,8,10-12,14,19H,5,7,9,13H2,1-2H3,(H,24,26)/t14-,19-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate?
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate has a molecular weight of 385.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate is sourced from PubChem (CID 8667325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).