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

C22H25NO4 — CID 7705498

IUPAC[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)O[C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C22H25NO4/c1-15(27-21(24)14-16-10-12-18(26-2)13-11-16)22(25)23-20-9-5-7-17-6-3-4-8-19(17)20/h3-4,6,8,10-13,15,20H,5,7,9,14H2,1-2H3,(H,23,25)/t15-,20+/m0/s1
InChIKeyVYOARLLDIHEYQM-MGPUTAFESA-N
MW367.45 g/mol
LogP3.36
Rot. Bonds6

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

[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-methoxyphenyl)acetate (PubChem CID 7705498) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-methoxyphenyl)acetate
PubChem CID7705498
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)O[C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C22H25NO4/c1-15(27-21(24)14-16-10-12-18(26-2)13-11-16)22(25)23-20-9-5-7-17-6-3-4-8-19(17)20/h3-4,6,8,10-13,15,20H,5,7,9,14H2,1-2H3,(H,23,25)/t15-,20+/m0/s1
InChIKeyVYOARLLDIHEYQM-MGPUTAFESA-N
XLogP3.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.36
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
[(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-(3-fluoro-4-methoxyphenyl)acetate
CID 8667325
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-ethoxyphenoxy)acetate
CID 7606118
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate
CID 7727228
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 7705394
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 7795763
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 42900696
(2S)-2-(4-methoxyphenyl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 29318003
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770254
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
CID 7718320
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9326612

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-methoxyphenyl)acetate (CID 7705498) is [(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)O[C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-methoxyphenyl)acetate?
The InChIKey is VYOARLLDIHEYQM-MGPUTAFESA-N. The full InChI is InChI=1S/C22H25NO4/c1-15(27-21(24)14-16-10-12-18(26-2)13-11-16)22(25)23-20-9-5-7-17-6-3-4-8-19(17)20/h3-4,6,8,10-13,15,20H,5,7,9,14H2,1-2H3,(H,23,25)/t15-,20+/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-methoxyphenyl)acetate?
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-methoxyphenyl)acetate has a molecular weight of 367.45 g/mol, XLogP of 3.36, 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-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 7705498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).