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

C23H27NO5 — CID 7606118

IUPAC[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-ethoxyphenoxy)acetate
SMILESCCOc1ccc(OCC(=O)O[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C23H27NO5/c1-3-27-18-11-13-19(14-12-18)28-15-22(25)29-16(2)23(26)24-21-10-6-8-17-7-4-5-9-20(17)21/h4-5,7,9,11-14,16,21H,3,6,8,10,15H2,1-2H3,(H,24,26)/t16-,21-/m0/s1
InChIKeyRMXOKIGNTVAGGM-KKSFZXQISA-N
MW397.47 g/mol
LogP3.59
Rot. Bonds8

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

[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-ethoxyphenoxy)acetate (PubChem CID 7606118) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-ethoxyphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-ethoxyphenoxy)acetate
PubChem CID7606118
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-ethoxyphenoxy)acetate
SMILESCCOc1ccc(OCC(=O)O[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C23H27NO5/c1-3-27-18-11-13-19(14-12-18)28-15-22(25)29-16(2)23(26)24-21-10-6-8-17-7-4-5-9-20(17)21/h4-5,7,9,11-14,16,21H,3,6,8,10,15H2,1-2H3,(H,24,26)/t16-,21-/m0/s1
InChIKeyRMXOKIGNTVAGGM-KKSFZXQISA-N
XLogP3.59
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 9326612
[(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-methylphenoxy)acetate
CID 7767797
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(4-ethoxyphenoxy)acetate
CID 7605781
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7210775
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-methoxyphenyl)acetate
CID 7705498
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8550327
[(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-benzamidoacetate
CID 7783263
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 7795763
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-phenoxybenzoate
CID 7859697
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 125044262

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-(4-ethoxyphenoxy)acetate?
The IUPAC name of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-ethoxyphenoxy)acetate (CID 7606118) is [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-ethoxyphenoxy)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-ethoxyphenoxy)acetate?
The canonical SMILES for [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-ethoxyphenoxy)acetate is CCOc1ccc(OCC(=O)O[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-ethoxyphenoxy)acetate?
The InChIKey is RMXOKIGNTVAGGM-KKSFZXQISA-N. The full InChI is InChI=1S/C23H27NO5/c1-3-27-18-11-13-19(14-12-18)28-15-22(25)29-16(2)23(26)24-21-10-6-8-17-7-4-5-9-20(17)21/h4-5,7,9,11-14,16,21H,3,6,8,10,15H2,1-2H3,(H,24,26)/t16-,21-/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-(4-ethoxyphenoxy)acetate?
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-ethoxyphenoxy)acetate has a molecular weight of 397.47 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-(4-ethoxyphenoxy)acetate is sourced from PubChem (CID 7606118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).