2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]acetic acid

C13H15N3O4 — CID 119350110

IUPAC2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cccc(N2CCCNC2=O)c1
InChIInChI=1S/C13H15N3O4/c17-11(18)8-15-12(19)9-3-1-4-10(7-9)16-6-2-5-14-13(16)20/h1,3-4,7H,2,5-6,8H2,(H,14,20)(H,15,19)(H,17,18)
InChIKeyJNPUMYOHXHMMCT-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.42
Rot. Bonds4

About 2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]acetic acid

2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]acetic acid (PubChem CID 119350110) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]acetic acid
PubChem CID119350110
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cccc(N2CCCNC2=O)c1
InChIInChI=1S/C13H15N3O4/c17-11(18)8-15-12(19)9-3-1-4-10(7-9)16-6-2-5-14-13(16)20/h1,3-4,7H,2,5-6,8H2,(H,14,20)(H,15,19)(H,17,18)
InChIKeyJNPUMYOHXHMMCT-UHFFFAOYSA-N
XLogP0.42
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-oxo-1,3-diazinan-1-yl)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119514860
2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid
CID 119348696
(2R)-2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]-3-phenylpropanoic acid
CID 119367069
3-[3-(2-oxo-1,3-diazinan-1-yl)phenyl]benzoic acid
CID 146134465
N-[3-(aminomethyl)pentan-3-yl]-3-(2-oxo-1,3-diazinan-1-yl)benzamide;hydrochloride
CID 119572144
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(2-oxo-1,3-diazinan-1-yl)benzamide;hydrochloride
CID 119459683
N-(3-cyclopentylpropyl)-3-(2-oxoimidazolidin-1-yl)benzamide
CID 60504639
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(2-oxo-1,3-diazinan-1-yl)benzamide;hydrochloride
CID 119609096
2-[[3-(2-aminoazepan-1-yl)benzoyl]amino]acetic acid
CID 57025647
2-[cyclobutyl-[3-(2-oxoimidazolidin-1-yl)benzoyl]amino]acetic acid
CID 146135248
tert-butyl N-[2-[[3-(2-oxoimidazolidin-1-yl)benzoyl]amino]ethyl]carbamate
CID 51095782
2-[[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]acetic acid
CID 119171429

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]acetic acid (CID 119350110) is 2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1cccc(N2CCCNC2=O)c1.
What is the InChIKey of 2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]acetic acid?
The InChIKey is JNPUMYOHXHMMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c17-11(18)8-15-12(19)9-3-1-4-10(7-9)16-6-2-5-14-13(16)20/h1,3-4,7H,2,5-6,8H2,(H,14,20)(H,15,19)(H,17,18).
What are the key properties of 2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]acetic acid?
2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]acetic acid has a molecular weight of 277.28 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]acetic acid is sourced from PubChem (CID 119350110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).