[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate

C21H25NO5S — CID 8979838

IUPAC[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)[C@H](C)Sc2ccccc2)cc1OC
InChIInChI=1S/C21H25NO5S/c1-14(27-21(24)15(2)28-17-8-6-5-7-9-17)20(23)22-13-16-10-11-18(25-3)19(12-16)26-4/h5-12,14-15H,13H2,1-4H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyTXRFABQSZKRAML-CABCVRRESA-N
MW403.50 g/mol
LogP3.43
Rot. Bonds9

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

[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate (PubChem CID 8979838) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
PubChem CID8979838
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate
SMILESCOc1ccc(CNC(=O)[C@@H](C)OC(=O)[C@H](C)Sc2ccccc2)cc1OC
InChIInChI=1S/C21H25NO5S/c1-14(27-21(24)15(2)28-17-8-6-5-7-9-17)20(23)22-13-16-10-11-18(25-3)19(12-16)26-4/h5-12,14-15H,13H2,1-4H3,(H,22,23)/t14-,15+/m1/s1
InChIKeyTXRFABQSZKRAML-CABCVRRESA-N
XLogP3.43
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenylsulfanylpropanoate
CID 55422649
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954507
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 55420565
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 55419475
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate
CID 7806467
[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357258
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575816
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylsulfanylpropanamide
CID 92683572
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 55416557
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999023
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061428

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate?
The IUPAC name of [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate (CID 8979838) is [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate?
The canonical SMILES for [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate is COc1ccc(CNC(=O)[C@@H](C)OC(=O)[C@H](C)Sc2ccccc2)cc1OC.
What is the InChIKey of [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate?
The InChIKey is TXRFABQSZKRAML-CABCVRRESA-N. The full InChI is InChI=1S/C21H25NO5S/c1-14(27-21(24)15(2)28-17-8-6-5-7-9-17)20(23)22-13-16-10-11-18(25-3)19(12-16)26-4/h5-12,14-15H,13H2,1-4H3,(H,22,23)/t14-,15+/m1/s1.
What are the key properties of [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate?
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate has a molecular weight of 403.50 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 8979838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).