(2R)-3-(4-hydroxyphenyl)-2-[[(5R)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid

C17H19N3O6 — CID 7694259

IUPAC(2R)-3-(4-hydroxyphenyl)-2-[[(5R)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid
SMILESCC(C)N1C(=O)NC(=O)[C@@H](/C=N/[C@H](Cc2ccc(O)cc2)C(=O)O)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/h3-6,8-9,12-13,21H,7H2,1-2H3,(H,24,25)(H,19,22,26)/b18-8+/t12-,13-/m1/s1
InChIKeyJNKFOVBGMKKDQC-IRQFNLTPSA-N
MW361.35 g/mol
LogP0.56
Rot. Bonds6

About (2R)-3-(4-hydroxyphenyl)-2-[[(5R)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid

(2R)-3-(4-hydroxyphenyl)-2-[[(5R)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid (PubChem CID 7694259) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is (2R)-3-(4-hydroxyphenyl)-2-[[(5R)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-hydroxyphenyl)-2-[[(5R)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid
PubChem CID7694259
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name(2R)-3-(4-hydroxyphenyl)-2-[[(5R)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid
SMILESCC(C)N1C(=O)NC(=O)[C@@H](/C=N/[C@H](Cc2ccc(O)cc2)C(=O)O)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/h3-6,8-9,12-13,21H,7H2,1-2H3,(H,24,25)(H,19,22,26)/b18-8+/t12-,13-/m1/s1
InChIKeyJNKFOVBGMKKDQC-IRQFNLTPSA-N
XLogP0.56
TPSA136.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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(2S)-2-[(6-hydroxy-2,4-dioxo-1-propan-2-ylpyrimidin-5-yl)methylideneamino]-3-(4-hydroxyphenyl)propanoic acid
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2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-3-(4-hydroxyphenyl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-[[(5R)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid?
The IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-[[(5R)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid (CID 7694259) is (2R)-3-(4-hydroxyphenyl)-2-[[(5R)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid.
What is the SMILES notation for (2R)-3-(4-hydroxyphenyl)-2-[[(5R)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid?
The canonical SMILES for (2R)-3-(4-hydroxyphenyl)-2-[[(5R)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid is CC(C)N1C(=O)NC(=O)[C@@H](/C=N/[C@H](Cc2ccc(O)cc2)C(=O)O)C1=O.
What is the InChIKey of (2R)-3-(4-hydroxyphenyl)-2-[[(5R)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid?
The InChIKey is JNKFOVBGMKKDQC-IRQFNLTPSA-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/h3-6,8-9,12-13,21H,7H2,1-2H3,(H,24,25)(H,19,22,26)/b18-8+/t12-,13-/m1/s1.
What are the key properties of (2R)-3-(4-hydroxyphenyl)-2-[[(5R)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid?
(2R)-3-(4-hydroxyphenyl)-2-[[(5R)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid has a molecular weight of 361.35 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-hydroxyphenyl)-2-[[(5R)-2,4,6-trioxo-1-propan-2-yl-1,3-diazinan-5-yl]methylideneamino]propanoic acid is sourced from PubChem (CID 7694259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).