[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate

C22H25NO5 — CID 7727228

IUPAC[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)O[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)c1
InChIInChI=1S/C22H25NO5/c1-14(28-22(25)16-11-17(26-2)13-18(12-16)27-3)21(24)23-20-10-6-8-15-7-4-5-9-19(15)20/h4-5,7,9,11-14,20H,6,8,10H2,1-3H3,(H,23,24)/t14-,20+/m1/s1
InChIKeyNJHAOUJTWCTFMR-VLIAUNLRSA-N
MW383.44 g/mol
LogP3.44
Rot. Bonds6

About [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate

[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate (PubChem CID 7727228) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate
PubChem CID7727228
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)O[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)c1
InChIInChI=1S/C22H25NO5/c1-14(28-22(25)16-11-17(26-2)13-18(12-16)27-3)21(24)23-20-10-6-8-15-7-4-5-9-19(15)20/h4-5,7,9,11-14,20H,6,8,10H2,1-3H3,(H,23,24)/t14-,20+/m1/s1
InChIKeyNJHAOUJTWCTFMR-VLIAUNLRSA-N
XLogP3.44
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
CID 7724282
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-hydroxybenzoate
CID 7777208
[(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-bromobenzoate
CID 7478045
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-fluorobenzoate
CID 16524078
3,5-dimethoxy-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 837268
[(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-methylsulfanylbenzoate
CID 8507797
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] quinoxaline-6-carboxylate
CID 7677000
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate
CID 7476719
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3-nitrobenzoate
CID 7476717
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chlorobenzoate
CID 7477050

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate?
The IUPAC name of [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate (CID 7727228) is [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate?
The canonical SMILES for [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)O[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)c1.
What is the InChIKey of [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate?
The InChIKey is NJHAOUJTWCTFMR-VLIAUNLRSA-N. The full InChI is InChI=1S/C22H25NO5/c1-14(28-22(25)16-11-17(26-2)13-18(12-16)27-3)21(24)23-20-10-6-8-15-7-4-5-9-19(15)20/h4-5,7,9,11-14,20H,6,8,10H2,1-3H3,(H,23,24)/t14-,20+/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate?
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate has a molecular weight of 383.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 7727228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).