[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate

C21H25NO4 — CID 8737930

IUPAC[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate
SMILESCc1ccc(CNC(=O)[C@H](C)OC(=O)[C@H](C)Oc2cccc(C)c2)cc1
InChIInChI=1S/C21H25NO4/c1-14-8-10-18(11-9-14)13-22-20(23)16(3)26-21(24)17(4)25-19-7-5-6-15(2)12-19/h5-12,16-17H,13H2,1-4H3,(H,22,23)/t16-,17-/m0/s1
InChIKeyUFTROVJFKPGTTF-IRXDYDNUSA-N
MW355.43 g/mol
LogP3.32
Rot. Bonds7

About [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate

[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate (PubChem CID 8737930) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate.

Molecular Properties

Compound Name[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate
PubChem CID8737930
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate
SMILESCc1ccc(CNC(=O)[C@H](C)OC(=O)[C@H](C)Oc2cccc(C)c2)cc1
InChIInChI=1S/C21H25NO4/c1-14-8-10-18(11-9-14)13-22-20(23)16(3)26-21(24)17(4)25-19-7-5-6-15(2)12-19/h5-12,16-17H,13H2,1-4H3,(H,22,23)/t16-,17-/m0/s1
InChIKeyUFTROVJFKPGTTF-IRXDYDNUSA-N
XLogP3.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate with MolForge

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Related Compounds

[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate
CID 8737838
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate
CID 8737835
dimethyl-[[4-[[[(2S)-2-(3-methylphenoxy)propanoyl]amino]methyl]phenyl]methyl]azanium
CID 9194529
(2R)-N-[(4-methylphenyl)methyl]-2-phenoxypropanamide
CID 670065
2-(4-methylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 4221032
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 8956002
(2S)-N-[(3-methylphenyl)methyl]-2-phenoxypropanamide
CID 38295049
(2R)-2-(3,5-dimethylphenoxy)-N-[(3-methylphenyl)methyl]propanamide
CID 99132130
2-(3-methylphenoxy)-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 24563425
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate
CID 8737918
N-[[2-(hydroxymethyl)phenyl]methyl]-2-(3-methylphenoxy)propanamide
CID 110909100
2-(3-methylphenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 21366996

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate?
The IUPAC name of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate (CID 8737930) is [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate.
What is the SMILES notation for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate?
The canonical SMILES for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate is Cc1ccc(CNC(=O)[C@H](C)OC(=O)[C@H](C)Oc2cccc(C)c2)cc1.
What is the InChIKey of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate?
The InChIKey is UFTROVJFKPGTTF-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H25NO4/c1-14-8-10-18(11-9-14)13-22-20(23)16(3)26-21(24)17(4)25-19-7-5-6-15(2)12-19/h5-12,16-17H,13H2,1-4H3,(H,22,23)/t16-,17-/m0/s1.
What are the key properties of [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate?
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate has a molecular weight of 355.43 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate is sourced from PubChem (CID 8737930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).