[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate

C17H25NO4S — CID 8879255

IUPAC[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
SMILESCOCCNC(=O)[C@H](C)OC(=O)CCSc1ccc(C)c(C)c1
InChIInChI=1S/C17H25NO4S/c1-12-5-6-15(11-13(12)2)23-10-7-16(19)22-14(3)17(20)18-8-9-21-4/h5-6,11,14H,7-10H2,1-4H3,(H,18,20)/t14-/m0/s1
InChIKeyFMEZYUMLEKJUEZ-AWEZNQCLSA-N
MW339.46 g/mol
LogP2.48
Rot. Bonds9

About [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate

[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate (PubChem CID 8879255) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
PubChem CID8879255
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
SMILESCOCCNC(=O)[C@H](C)OC(=O)CCSc1ccc(C)c(C)c1
InChIInChI=1S/C17H25NO4S/c1-12-5-6-15(11-13(12)2)23-10-7-16(19)22-14(3)17(20)18-8-9-21-4/h5-6,11,14H,7-10H2,1-4H3,(H,18,20)/t14-/m0/s1
InChIKeyFMEZYUMLEKJUEZ-AWEZNQCLSA-N
XLogP2.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 8879304
hydrazinyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 66337335
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 8879248
2-propan-2-yloxyethyl 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 78830378
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 8956013
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoate
CID 8949591
N-[2-(3,4-dimethylphenyl)sulfanylethyl]-2-methoxyethanamine
CID 60719628
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 87160018
N-[(2R)-butan-2-yl]-3-(3,4-dimethylphenyl)sulfanylpropanamide
CID 94006127
3-(3,4-dimethylphenyl)sulfanyl-N-(3-hydroxy-2-methylpropyl)propanamide
CID 65034689
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 2083836
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 3-(3,4-dimethylphenyl)sulfanylpropanoate
CID 9455751

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate?
The IUPAC name of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate (CID 8879255) is [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate.
What is the SMILES notation for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate?
The canonical SMILES for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate is COCCNC(=O)[C@H](C)OC(=O)CCSc1ccc(C)c(C)c1.
What is the InChIKey of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate?
The InChIKey is FMEZYUMLEKJUEZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-12-5-6-15(11-13(12)2)23-10-7-16(19)22-14(3)17(20)18-8-9-21-4/h5-6,11,14H,7-10H2,1-4H3,(H,18,20)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate?
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate has a molecular weight of 339.46 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-(3,4-dimethylphenyl)sulfanylpropanoate is sourced from PubChem (CID 8879255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).