methyl (2S)-2-acetamido-3-(4-morpholin-4-ylphenyl)propanoate

C16H22N2O4 — CID 75176217

IUPACmethyl (2S)-2-acetamido-3-(4-morpholin-4-ylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(N2CCOCC2)cc1)NC(C)=O
InChIInChI=1S/C16H22N2O4/c1-12(19)17-15(16(20)21-2)11-13-3-5-14(6-4-13)18-7-9-22-10-8-18/h3-6,15H,7-11H2,1-2H3,(H,17,19)/t15-/m0/s1
InChIKeyCASYLQXBOISREB-HNNXBMFYSA-N
MW306.36 g/mol
LogP0.74
Rot. Bonds5

About methyl (2S)-2-acetamido-3-(4-morpholin-4-ylphenyl)propanoate

methyl (2S)-2-acetamido-3-(4-morpholin-4-ylphenyl)propanoate (PubChem CID 75176217) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-(4-morpholin-4-ylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-(4-morpholin-4-ylphenyl)propanoate
PubChem CID75176217
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl (2S)-2-acetamido-3-(4-morpholin-4-ylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(N2CCOCC2)cc1)NC(C)=O
InChIInChI=1S/C16H22N2O4/c1-12(19)17-15(16(20)21-2)11-13-3-5-14(6-4-13)18-7-9-22-10-8-18/h3-6,15H,7-11H2,1-2H3,(H,17,19)/t15-/m0/s1
InChIKeyCASYLQXBOISREB-HNNXBMFYSA-N
XLogP0.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-acetamido-3-(4-pyrrol-1-ylphenyl)propanoate
CID 45357069
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
1-methoxy-2-(4-morpholin-4-ylphenyl)ethanol
CID 141309869
(3R)-3-amino-4-(4-morpholin-4-ylphenyl)butanoic acid
CID 131873298
N-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]acetamide
CID 110347212
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl 2-hydroxy-2-(4-morpholin-4-ylphenyl)acetate
CID 117380930
methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
CID 10879983
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 3268160

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-(4-morpholin-4-ylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-(4-morpholin-4-ylphenyl)propanoate (CID 75176217) is methyl (2S)-2-acetamido-3-(4-morpholin-4-ylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-(4-morpholin-4-ylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-(4-morpholin-4-ylphenyl)propanoate is COC(=O)[C@H](Cc1ccc(N2CCOCC2)cc1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-(4-morpholin-4-ylphenyl)propanoate?
The InChIKey is CASYLQXBOISREB-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-12(19)17-15(16(20)21-2)11-13-3-5-14(6-4-13)18-7-9-22-10-8-18/h3-6,15H,7-11H2,1-2H3,(H,17,19)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-3-(4-morpholin-4-ylphenyl)propanoate?
methyl (2S)-2-acetamido-3-(4-morpholin-4-ylphenyl)propanoate has a molecular weight of 306.36 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-(4-morpholin-4-ylphenyl)propanoate is sourced from PubChem (CID 75176217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).