[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate

C22H27NO5 — CID 7284211

IUPAC[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C22H27NO5/c1-15(2)14-27-20-11-7-18(8-12-20)22(25)28-16(3)21(24)23-13-17-5-9-19(26-4)10-6-17/h5-12,15-16H,13-14H2,1-4H3,(H,23,24)/t16-/m0/s1
InChIKeyIIAYGDACPFXLLI-INIZCTEOSA-N
MW385.46 g/mol
LogP3.59
Rot. Bonds9

About [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate

[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate (PubChem CID 7284211) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
PubChem CID7284211
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccc(OCC(C)C)cc2)cc1
InChIInChI=1S/C22H27NO5/c1-15(2)14-27-20-11-7-18(8-12-20)22(25)28-16(3)21(24)23-13-17-5-9-19(26-4)10-6-17/h5-12,15-16H,13-14H2,1-4H3,(H,23,24)/t16-/m0/s1
InChIKeyIIAYGDACPFXLLI-INIZCTEOSA-N
XLogP3.59
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate with MolForge

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Related Compounds

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7194215
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7194216
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587929
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7373431
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 7783782
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 7846685
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 7276535
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7284268
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethylphenoxy)acetate
CID 9272416
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065044

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate?
The IUPAC name of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate (CID 7284211) is [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate?
The canonical SMILES for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate is COc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccc(OCC(C)C)cc2)cc1.
What is the InChIKey of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate?
The InChIKey is IIAYGDACPFXLLI-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27NO5/c1-15(2)14-27-20-11-7-18(8-12-20)22(25)28-16(3)21(24)23-13-17-5-9-19(26-4)10-6-17/h5-12,15-16H,13-14H2,1-4H3,(H,23,24)/t16-/m0/s1.
What are the key properties of [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate?
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate has a molecular weight of 385.46 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 7284211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).