methyl (2S)-4-(2-aminophenyl)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate

C17H21N3O5 — CID 10569657

IUPACmethyl (2S)-4-(2-aminophenyl)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate
SMILESCOC(=O)[C@H](CCc1ccccc1N)OCn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C17H21N3O5/c1-11-9-20(17(23)19-15(11)21)10-25-14(16(22)24-2)8-7-12-5-3-4-6-13(12)18/h3-6,9,14H,7-8,10,18H2,1-2H3,(H,19,21,23)/t14-/m0/s1
InChIKeyNMZHUQXVBZRSTO-AWEZNQCLSA-N
MW347.37 g/mol
LogP0.58
Rot. Bonds7

About methyl (2S)-4-(2-aminophenyl)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate

methyl (2S)-4-(2-aminophenyl)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate (PubChem CID 10569657) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl (2S)-4-(2-aminophenyl)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-(2-aminophenyl)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate
PubChem CID10569657
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Namemethyl (2S)-4-(2-aminophenyl)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate
SMILESCOC(=O)[C@H](CCc1ccccc1N)OCn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C17H21N3O5/c1-11-9-20(17(23)19-15(11)21)10-25-14(16(22)24-2)8-7-12-5-3-4-6-13(12)18/h3-6,9,14H,7-8,10,18H2,1-2H3,(H,19,21,23)/t14-/m0/s1
InChIKeyNMZHUQXVBZRSTO-AWEZNQCLSA-N
XLogP0.58
TPSA116.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate
CID 10603113
(2S)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 10574793
methyl (2S)-2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoate
CID 10738158
methyl 2-[(2-aminophenyl)methyl-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]acetate
CID 10713526
1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione
CID 10423568
[(2R)-1-methoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-1-oxopropan-2-yl]azanium
CID 7289782
methyl 2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetate
CID 3757668
1-(2-hydroxyethoxymethyl)-5-methylpyrimidine-2,4-dione;2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]ethyl benzoate
CID 158075626
N-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 102461846
2-(5-methyl-2,4-dioxopyrimidin-1-yl)-N-(2-methylphenyl)acetamide
CID 35177235
diphosphono hydrogen phosphate;1-[(2-hydroxy-1-phenylethoxy)methyl]-5-methylpyrimidine-2,4-dione
CID 88616629
5-methyl-1-[2-(4-methylphenyl)-2-oxoethyl]pyrimidine-2,4-dione
CID 60734699

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-(2-aminophenyl)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate?
The IUPAC name of methyl (2S)-4-(2-aminophenyl)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate (CID 10569657) is methyl (2S)-4-(2-aminophenyl)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate.
What is the SMILES notation for methyl (2S)-4-(2-aminophenyl)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate?
The canonical SMILES for methyl (2S)-4-(2-aminophenyl)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate is COC(=O)[C@H](CCc1ccccc1N)OCn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of methyl (2S)-4-(2-aminophenyl)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate?
The InChIKey is NMZHUQXVBZRSTO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-11-9-20(17(23)19-15(11)21)10-25-14(16(22)24-2)8-7-12-5-3-4-6-13(12)18/h3-6,9,14H,7-8,10,18H2,1-2H3,(H,19,21,23)/t14-/m0/s1.
What are the key properties of methyl (2S)-4-(2-aminophenyl)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate?
methyl (2S)-4-(2-aminophenyl)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate has a molecular weight of 347.37 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-(2-aminophenyl)-2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methoxy]butanoate is sourced from PubChem (CID 10569657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).