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

C26H25NO4 — CID 7859697

IUPAC[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-phenoxybenzoate
SMILESC[C@H](OC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C26H25NO4/c1-18(25(28)27-24-13-7-9-19-8-5-6-12-23(19)24)30-26(29)20-14-16-22(17-15-20)31-21-10-3-2-4-11-21/h2-6,8,10-12,14-18,24H,7,9,13H2,1H3,(H,27,28)/t18-,24+/m0/s1
InChIKeyJTALVCFJYHVLIL-MHECFPHRSA-N
MW415.49 g/mol
LogP5.22
Rot. Bonds6

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

[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-phenoxybenzoate (PubChem CID 7859697) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-phenoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-phenoxybenzoate
PubChem CID7859697
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-phenoxybenzoate
SMILESC[C@H](OC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C26H25NO4/c1-18(25(28)27-24-13-7-9-19-8-5-6-12-23(19)24)30-26(29)20-14-16-22(17-15-20)31-21-10-3-2-4-11-21/h2-6,8,10-12,14-18,24H,7,9,13H2,1H3,(H,27,28)/t18-,24+/m0/s1
InChIKeyJTALVCFJYHVLIL-MHECFPHRSA-N
XLogP5.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-hydroxybenzoate
CID 7777208
[(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-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-bromobenzoate
CID 7478045
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507797
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate
CID 7727228
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
CID 7724282
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 6-chloropyridine-3-carboxylate
CID 42900709
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] quinoxaline-6-carboxylate
CID 7677000
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate
CID 16524078
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808312
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chlorobenzoate
CID 7477050
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate
CID 7476719

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] 4-phenoxybenzoate?
The IUPAC name of [(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-phenoxybenzoate (CID 7859697) is [(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-phenoxybenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-phenoxybenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-phenoxybenzoate is C[C@H](OC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of [(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-phenoxybenzoate?
The InChIKey is JTALVCFJYHVLIL-MHECFPHRSA-N. The full InChI is InChI=1S/C26H25NO4/c1-18(25(28)27-24-13-7-9-19-8-5-6-12-23(19)24)30-26(29)20-14-16-22(17-15-20)31-21-10-3-2-4-11-21/h2-6,8,10-12,14-18,24H,7,9,13H2,1H3,(H,27,28)/t18-,24+/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-phenoxybenzoate?
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-phenoxybenzoate has a molecular weight of 415.49 g/mol, XLogP of 5.22, 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] 4-phenoxybenzoate is sourced from PubChem (CID 7859697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).