[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate

C22H27NO6 — CID 7194627

IUPAC[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(OCC(C)C)c(OC)c2)c1
InChIInChI=1S/C22H27NO6/c1-14(2)13-28-19-10-9-16(11-20(19)27-5)22(25)29-15(3)21(24)23-17-7-6-8-18(12-17)26-4/h6-12,14-15H,13H2,1-5H3,(H,23,24)/t15-/m1/s1
InChIKeyFTDJDQLNMKTFHM-OAHLLOKOSA-N
MW401.46 g/mol
LogP3.92
Rot. Bonds9

About [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate

[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate (PubChem CID 7194627) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
PubChem CID7194627
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
SMILESCOc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(OCC(C)C)c(OC)c2)c1
InChIInChI=1S/C22H27NO6/c1-14(2)13-28-19-10-9-16(11-20(19)27-5)22(25)29-15(3)21(24)23-17-7-6-8-18(12-17)26-4/h6-12,14-15H,13H2,1-5H3,(H,23,24)/t15-/m1/s1
InChIKeyFTDJDQLNMKTFHM-OAHLLOKOSA-N
XLogP3.92
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7811489
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2500969
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 41113774
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 46623941
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194642
2-(2-methoxyphenoxy)-N-[3-(2-methylpropoxy)phenyl]propanamide
CID 17079595
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 7193392
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612332
3-methoxy-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-4-(2-methylpropoxy)benzamide
CID 9418826
[(2S)-1-anilino-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196707
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507735
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194634

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The IUPAC name of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate (CID 7194627) is [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The canonical SMILES for [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate is COc1cccc(NC(=O)[C@@H](C)OC(=O)c2ccc(OCC(C)C)c(OC)c2)c1.
What is the InChIKey of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate?
The InChIKey is FTDJDQLNMKTFHM-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27NO6/c1-14(2)13-28-19-10-9-16(11-20(19)27-5)22(25)29-15(3)21(24)23-17-7-6-8-18(12-17)26-4/h6-12,14-15H,13H2,1-5H3,(H,23,24)/t15-/m1/s1.
What are the key properties of [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate?
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate has a molecular weight of 401.46 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 7194627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).