[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate

C25H33NO5 — CID 7194642

IUPAC[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(=O)Nc2c(C)cccc2C(C)C)ccc1OCC(C)C
InChIInChI=1S/C25H33NO5/c1-15(2)14-30-21-12-11-19(13-22(21)29-7)25(28)31-18(6)24(27)26-23-17(5)9-8-10-20(23)16(3)4/h8-13,15-16,18H,14H2,1-7H3,(H,26,27)/t18-/m1/s1
InChIKeyPPTNTHZIQAUKGF-GOSISDBHSA-N
MW427.54 g/mol
LogP5.35
Rot. Bonds9

About [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate

[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 7194642) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID7194642
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cc(C(=O)O[C@H](C)C(=O)Nc2c(C)cccc2C(C)C)ccc1OCC(C)C
InChIInChI=1S/C25H33NO5/c1-15(2)14-30-21-12-11-19(13-22(21)29-7)25(28)31-18(6)24(27)26-23-17(5)9-8-10-20(23)16(3)4/h8-13,15-16,18H,14H2,1-7H3,(H,26,27)/t18-/m1/s1
InChIKeyPPTNTHZIQAUKGF-GOSISDBHSA-N
XLogP5.35
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 41113774
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate
CID 55419385
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 9440533
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681279
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194627
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777184
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 8741146
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507760
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194634
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017637
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838438
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 7805997

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate (CID 7194642) is [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate is COc1cc(C(=O)O[C@H](C)C(=O)Nc2c(C)cccc2C(C)C)ccc1OCC(C)C.
What is the InChIKey of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is PPTNTHZIQAUKGF-GOSISDBHSA-N. The full InChI is InChI=1S/C25H33NO5/c1-15(2)14-30-21-12-11-19(13-22(21)29-7)25(28)31-18(6)24(27)26-23-17(5)9-8-10-20(23)16(3)4/h8-13,15-16,18H,14H2,1-7H3,(H,26,27)/t18-/m1/s1.
What are the key properties of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate?
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 427.54 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 7194642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).