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

C14H17N3O4 — CID 119348696

IUPAC2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1cccc(N2CCCNC2=O)c1)C(=O)O
InChIInChI=1S/C14H17N3O4/c1-9(13(19)20)16-12(18)10-4-2-5-11(8-10)17-7-3-6-15-14(17)21/h2,4-5,8-9H,3,6-7H2,1H3,(H,15,21)(H,16,18)(H,19,20)
InChIKeyKFPMDRKCHJGFDI-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.81
Rot. Bonds4

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

2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid (PubChem CID 119348696) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid
PubChem CID119348696
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1cccc(N2CCCNC2=O)c1)C(=O)O
InChIInChI=1S/C14H17N3O4/c1-9(13(19)20)16-12(18)10-4-2-5-11(8-10)17-7-3-6-15-14(17)21/h2,4-5,8-9H,3,6-7H2,1H3,(H,15,21)(H,16,18)(H,19,20)
InChIKeyKFPMDRKCHJGFDI-UHFFFAOYSA-N
XLogP0.81
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]-3-phenylpropanoic acid
CID 119367069
2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]acetic acid
CID 119350110
2-[cyclopropyl-[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid
CID 122067250
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(2-oxo-1,3-diazinan-1-yl)benzamide;hydrochloride
CID 119609096
N-[(1R)-1-(5-methyl-1H-imidazol-2-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
CID 125442654
2-[[3-(4-pyridin-4-ylpiperazin-1-yl)benzoyl]amino]propanoic acid
CID 18918591
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
(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571628
(2R)-2-[(3-pyrrol-1-ylbenzoyl)amino]propanoic acid
CID 54991443
(2R)-2-[[2-chloro-5-(2-oxoimidazolidin-1-yl)benzoyl]amino]propanoic acid
CID 119244300
3-(2-oxo-1,3-diazinan-1-yl)-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119514860

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid (CID 119348696) is 2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid is CC(NC(=O)c1cccc(N2CCCNC2=O)c1)C(=O)O.
What is the InChIKey of 2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid?
The InChIKey is KFPMDRKCHJGFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-9(13(19)20)16-12(18)10-4-2-5-11(8-10)17-7-3-6-15-14(17)21/h2,4-5,8-9H,3,6-7H2,1H3,(H,15,21)(H,16,18)(H,19,20).
What are the key properties of 2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid?
2-[[3-(2-oxo-1,3-diazinan-1-yl)benzoyl]amino]propanoic acid has a molecular weight of 291.31 g/mol, XLogP of 0.81, 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]propanoic acid is sourced from PubChem (CID 119348696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).