2-[(2-methylpropan-2-yl)oxymethyl]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid

C19H26N2O6 — CID 135194250

IUPAC2-[(2-methylpropan-2-yl)oxymethyl]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid
SMILESCC(C)(C)OCC(Cc1ccc(N2CCCNC2=O)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C19H26N2O6/c1-18(2,3)27-12-19(15(22)23,16(24)25)11-13-5-7-14(8-6-13)21-10-4-9-20-17(21)26/h5-8H,4,9-12H2,1-3H3,(H,20,26)(H,22,23)(H,24,25)
InChIKeyHEHOVZRILDLNIO-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.12
Rot. Bonds7

About 2-[(2-methylpropan-2-yl)oxymethyl]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid

2-[(2-methylpropan-2-yl)oxymethyl]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid (PubChem CID 135194250) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxymethyl]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxymethyl]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid
PubChem CID135194250
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Name2-[(2-methylpropan-2-yl)oxymethyl]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid
SMILESCC(C)(C)OCC(Cc1ccc(N2CCCNC2=O)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C19H26N2O6/c1-18(2,3)27-12-19(15(22)23,16(24)25)11-13-5-7-14(8-6-13)21-10-4-9-20-17(21)26/h5-8H,4,9-12H2,1-3H3,(H,20,26)(H,22,23)(H,24,25)
InChIKeyHEHOVZRILDLNIO-UHFFFAOYSA-N
XLogP2.12
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(bromomethyl)phenyl]-1,3-diazinan-2-one
CID 153379314
1-[4-(phenylmethoxymethyl)phenyl]-1,3-diazinan-2-one
CID 140519579
N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]propanamide
CID 110666666
1-(4-aminophenyl)-1,3-diazinan-2-one;hydrochloride
CID 69400856
N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]acetamide
CID 110666665
1-(2,2-dimethylpropyl)-3-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]urea
CID 110666800
[(3R,4R,5R)-2,4-diacetyloxy-4-ethynyl-5-[[2-methyl-1-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]propan-2-yl]oxymethyl]oxolan-3-yl] acetate
CID 175133074
2-[[(2R,3S,4R,5R)-3-ethynyl-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid
CID 146276732
benzyl N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]carbamate
CID 110666721
4-tert-butyl-N-[4-(2-oxo-1,3-diazinan-1-yl)phenyl]benzamide
CID 110666699
1-[4-[1-(ethylamino)ethyl]phenyl]-1,3-diazinan-2-one
CID 65295315
1-(4-piperazin-1-ylphenyl)-1,3-diazinan-2-one
CID 82514207

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxymethyl]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxymethyl]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid (CID 135194250) is 2-[(2-methylpropan-2-yl)oxymethyl]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxymethyl]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxymethyl]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid is CC(C)(C)OCC(Cc1ccc(N2CCCNC2=O)cc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxymethyl]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid?
The InChIKey is HEHOVZRILDLNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-18(2,3)27-12-19(15(22)23,16(24)25)11-13-5-7-14(8-6-13)21-10-4-9-20-17(21)26/h5-8H,4,9-12H2,1-3H3,(H,20,26)(H,22,23)(H,24,25).
What are the key properties of 2-[(2-methylpropan-2-yl)oxymethyl]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid?
2-[(2-methylpropan-2-yl)oxymethyl]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid has a molecular weight of 378.43 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxymethyl]-2-[[4-(2-oxo-1,3-diazinan-1-yl)phenyl]methyl]propanedioic acid is sourced from PubChem (CID 135194250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).