(2S)-2-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid

C17H19N3O6 — CID 135937433

IUPAC(2S)-2-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(C)n1c(O)c(/C=N/[C@@H](Cc2ccc(O)cc2)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C17H19N3O6/c1-9(2)20-15(23)12(14(22)19-17(20)26)8-18-13(16(24)25)7-10-3-5-11(21)6-4-10/h3-6,8-9,13,21,23H,7H2,1-2H3,(H,24,25)(H,19,22,26)/b18-8+/t13-/m0/s1
InChIKeyGNIITHJEVZOKJY-VFJJTOLMSA-N
MW361.35 g/mol
LogP0.64
Rot. Bonds6

About (2S)-2-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 135937433) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is (2S)-2-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID135937433
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name(2S)-2-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(C)n1c(O)c(/C=N/[C@@H](Cc2ccc(O)cc2)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C17H19N3O6/c1-9(2)20-15(23)12(14(22)19-17(20)26)8-18-13(16(24)25)7-10-3-5-11(21)6-4-10/h3-6,8-9,13,21,23H,7H2,1-2H3,(H,24,25)(H,19,22,26)/b18-8+/t13-/m0/s1
InChIKeyGNIITHJEVZOKJY-VFJJTOLMSA-N
XLogP0.64
TPSA144.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid
CID 135652009
methyl (2R)-2-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(4-hydroxyphenyl)propanoate
CID 135957730
2-[(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]butanedioic acid
CID 135652602
(2R)-3-(4-hydroxyphenyl)-2-[[(5R)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid
CID 7694259
3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
CID 88922667
1-benzyl-5-(butan-2-yliminomethyl)-6-hydroxypyrimidine-2,4-dione
CID 2840187
(2S)-3-(4-hydroxyphenyl)-2-thionitrosopropanoic acid
CID 54458262
methyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate
CID 4830198
methyl (2R)-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate
CID 136700661
2-amino-4-methylpentanoic acid;3-(4-hydroxyphenyl)-2-isocyanatopropanoic acid
CID 174375456
(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
CID 102584454
2-(benzylideneamino)-3-phenylpropanoic acid
CID 12560761

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid (CID 135937433) is (2S)-2-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)n1c(O)c(/C=N/[C@@H](Cc2ccc(O)cc2)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-2-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is GNIITHJEVZOKJY-VFJJTOLMSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-9(2)20-15(23)12(14(22)19-17(20)26)8-18-13(16(24)25)7-10-3-5-11(21)6-4-10/h3-6,8-9,13,21,23H,7H2,1-2H3,(H,24,25)(H,19,22,26)/b18-8+/t13-/m0/s1.
What are the key properties of (2S)-2-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 361.35 g/mol, XLogP of 0.64, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 135937433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).