(3,4,5-trimethoxyphenyl)methyl (3S)-3-acetamido-3-phenylpropanoate

C21H25NO6 — CID 9095588

IUPAC(3,4,5-trimethoxyphenyl)methyl (3S)-3-acetamido-3-phenylpropanoate
SMILESCOc1cc(COC(=O)C[C@H](NC(C)=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H25NO6/c1-14(23)22-17(16-8-6-5-7-9-16)12-20(24)28-13-15-10-18(25-2)21(27-4)19(11-15)26-3/h5-11,17H,12-13H2,1-4H3,(H,22,23)/t17-/m0/s1
InChIKeySIFRLLHTGIGJGA-KRWDZBQOSA-N
MW387.43 g/mol
LogP3.02
Rot. Bonds9

About (3,4,5-trimethoxyphenyl)methyl (3S)-3-acetamido-3-phenylpropanoate

(3,4,5-trimethoxyphenyl)methyl (3S)-3-acetamido-3-phenylpropanoate (PubChem CID 9095588) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl)methyl (3S)-3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl)methyl (3S)-3-acetamido-3-phenylpropanoate
PubChem CID9095588
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name(3,4,5-trimethoxyphenyl)methyl (3S)-3-acetamido-3-phenylpropanoate
SMILESCOc1cc(COC(=O)C[C@H](NC(C)=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H25NO6/c1-14(23)22-17(16-8-6-5-7-9-16)12-20(24)28-13-15-10-18(25-2)21(27-4)19(11-15)26-3/h5-11,17H,12-13H2,1-4H3,(H,22,23)/t17-/m0/s1
InChIKeySIFRLLHTGIGJGA-KRWDZBQOSA-N
XLogP3.02
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-cyanophenyl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 7132798
3-phenyl-3-[(3,4,5-trimethoxyphenyl)methoxy]propanoic acid
CID 91360158
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 8850662
(6,7-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 7132701
[(2R)-1-amino-1-oxopropan-2-yl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132707
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
(3,4,5-trimethoxyphenyl)methyl 2-(2-methoxyphenoxy)acetate
CID 18275421
(3S)-3-acetamido-N-(2-methoxyphenyl)-3-phenylpropanamide
CID 41075346
(3,4-dimethylphenyl) (3S)-3-acetamido-3-phenylpropanoate
CID 9097293
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132531
(3R)-3-acetamido-N-(4-methoxy-3-sulfamoylphenyl)-3-phenylpropanamide
CID 7999988
[2-oxo-2-(4-phenylanilino)ethyl] 3-acetamido-3-phenylpropanoate
CID 5180670

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl)methyl (3S)-3-acetamido-3-phenylpropanoate?
The IUPAC name of (3,4,5-trimethoxyphenyl)methyl (3S)-3-acetamido-3-phenylpropanoate (CID 9095588) is (3,4,5-trimethoxyphenyl)methyl (3S)-3-acetamido-3-phenylpropanoate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl)methyl (3S)-3-acetamido-3-phenylpropanoate?
The canonical SMILES for (3,4,5-trimethoxyphenyl)methyl (3S)-3-acetamido-3-phenylpropanoate is COc1cc(COC(=O)C[C@H](NC(C)=O)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl)methyl (3S)-3-acetamido-3-phenylpropanoate?
The InChIKey is SIFRLLHTGIGJGA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25NO6/c1-14(23)22-17(16-8-6-5-7-9-16)12-20(24)28-13-15-10-18(25-2)21(27-4)19(11-15)26-3/h5-11,17H,12-13H2,1-4H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (3,4,5-trimethoxyphenyl)methyl (3S)-3-acetamido-3-phenylpropanoate?
(3,4,5-trimethoxyphenyl)methyl (3S)-3-acetamido-3-phenylpropanoate has a molecular weight of 387.43 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl)methyl (3S)-3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 9095588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).