[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate

C22H27NO6 — CID 8885529

IUPAC[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)COc2ccc(C)cc2C)cc1OC
InChIInChI=1S/C22H27NO6/c1-14-6-8-18(15(2)10-14)28-13-21(24)29-16(3)22(25)23-12-17-7-9-19(26-4)20(11-17)27-5/h6-11,16H,12-13H2,1-5H3,(H,23,25)/t16-/m0/s1
InChIKeyLVFQZZODZNVPAN-INIZCTEOSA-N
MW401.46 g/mol
LogP2.95
Rot. Bonds9

About [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate

[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate (PubChem CID 8885529) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
PubChem CID8885529
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)COc2ccc(C)cc2C)cc1OC
InChIInChI=1S/C22H27NO6/c1-14-6-8-18(15(2)10-14)28-13-21(24)29-16(3)22(25)23-12-17-7-9-19(26-4)20(11-17)27-5/h6-11,16H,12-13H2,1-5H3,(H,23,25)/t16-/m0/s1
InChIKeyLVFQZZODZNVPAN-INIZCTEOSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate with MolForge

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Related Compounds

[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885640
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenoxy)acetate
CID 55419304
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 8735468
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814595
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982884
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575816
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 7814561
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chloro-5-methylphenoxy)acetate
CID 7234737
[1-(benzylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 42968779
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 92685312
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061428
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885278

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate?
The IUPAC name of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate (CID 8885529) is [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate?
The canonical SMILES for [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate is COc1ccc(CNC(=O)[C@H](C)OC(=O)COc2ccc(C)cc2C)cc1OC.
What is the InChIKey of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate?
The InChIKey is LVFQZZODZNVPAN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27NO6/c1-14-6-8-18(15(2)10-14)28-13-21(24)29-16(3)22(25)23-12-17-7-9-19(26-4)20(11-17)27-5/h6-11,16H,12-13H2,1-5H3,(H,23,25)/t16-/m0/s1.
What are the key properties of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate?
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate has a molecular weight of 401.46 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate is sourced from PubChem (CID 8885529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).