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

C20H21NO4 — CID 7777208

IUPAC[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-hydroxybenzoate
SMILESC[C@H](OC(=O)c1ccc(O)cc1)C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C20H21NO4/c1-13(25-20(24)15-9-11-16(22)12-10-15)19(23)21-18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-13,18,22H,4,6,8H2,1H3,(H,21,23)/t13-,18+/m0/s1
InChIKeyXAMSVGJGHVTXBO-SCLBCKFNSA-N
MW339.39 g/mol
LogP3.13
Rot. Bonds4

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

[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-hydroxybenzoate (PubChem CID 7777208) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-hydroxybenzoate
PubChem CID7777208
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-hydroxybenzoate
SMILESC[C@H](OC(=O)c1ccc(O)cc1)C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C20H21NO4/c1-13(25-20(24)15-9-11-16(22)12-10-15)19(23)21-18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-13,18,22H,4,6,8H2,1H3,(H,21,23)/t13-,18+/m0/s1
InChIKeyXAMSVGJGHVTXBO-SCLBCKFNSA-N
XLogP3.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-bromobenzoate
CID 7478045
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-phenoxybenzoate
CID 7859697
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507797
[(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] 3,5-dichlorobenzoate
CID 7724282
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate
CID 7727228
[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
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7416253

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-hydroxybenzoate?
The IUPAC name of [(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-hydroxybenzoate (CID 7777208) is [(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-hydroxybenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-hydroxybenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-hydroxybenzoate is C[C@H](OC(=O)c1ccc(O)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-hydroxybenzoate?
The InChIKey is XAMSVGJGHVTXBO-SCLBCKFNSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13(25-20(24)15-9-11-16(22)12-10-15)19(23)21-18-8-4-6-14-5-2-3-7-17(14)18/h2-3,5,7,9-13,18,22H,4,6,8H2,1H3,(H,21,23)/t13-,18+/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-hydroxybenzoate?
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-hydroxybenzoate has a molecular weight of 339.39 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 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-hydroxybenzoate is sourced from PubChem (CID 7777208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).