2-amino-3-[5-[2,3-dioxobutyl(methyl)amino]-2-pyridinyl]propanoic acid

C13H17N3O4 — CID 70899365

IUPAC2-amino-3-[5-[2,3-dioxobutyl(methyl)amino]-2-pyridinyl]propanoic acid
SMILESCC(=O)C(=O)CN(C)c1ccc(CC(N)C(=O)O)nc1
InChIInChI=1S/C13H17N3O4/c1-8(17)12(18)7-16(2)10-4-3-9(15-6-10)5-11(14)13(19)20/h3-4,6,11H,5,7,14H2,1-2H3,(H,19,20)
InChIKeyLUZOKIPKXCNWCR-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.37
Rot. Bonds7

About 2-amino-3-[5-[2,3-dioxobutyl(methyl)amino]-2-pyridinyl]propanoic acid

2-amino-3-[5-[2,3-dioxobutyl(methyl)amino]-2-pyridinyl]propanoic acid (PubChem CID 70899365) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-amino-3-[5-[2,3-dioxobutyl(methyl)amino]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[5-[2,3-dioxobutyl(methyl)amino]-2-pyridinyl]propanoic acid
PubChem CID70899365
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-amino-3-[5-[2,3-dioxobutyl(methyl)amino]-2-pyridinyl]propanoic acid
SMILESCC(=O)C(=O)CN(C)c1ccc(CC(N)C(=O)O)nc1
InChIInChI=1S/C13H17N3O4/c1-8(17)12(18)7-16(2)10-4-3-9(15-6-10)5-11(14)13(19)20/h3-4,6,11H,5,7,14H2,1-2H3,(H,19,20)
InChIKeyLUZOKIPKXCNWCR-UHFFFAOYSA-N
XLogP-0.37
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[[6-(2-amino-3-hydroxypropyl)-3-pyridinyl]-methylamino]propan-2-one
CID 123848862
(2S)-2-amino-3-[5-(6-methyl-1,2,4,5-tetrazin-3-yl)-2-pyridinyl]propanoic acid
CID 147892822
2-[(6-amino-3-pyridinyl)-methylamino]acetamide
CID 43374025
(2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)-2-pyridinyl]propanoic acid
CID 142768633
(2S)-2-amino-3-pyridin-2-ylpropanoic acid;hydrochloride
CID 46705394
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
2-amino-3-(6-methyl-3-pyridinyl)propanoic acid
CID 55295343
(2S)-2-amino-3-[3-(dimethylamino)phenyl]propanoic acid;dihydrochloride
CID 22950701
(2S)-2-amino-3-(5-bromo-4-methyl-2-pyridinyl)propanoic acid
CID 131053081
2-amino-3-(5-borono-4-methyl-2-pyridinyl)propanoic acid
CID 174030715
(2S)-3-(6-acetyl-3-pyridinyl)-2-aminopropanoic acid
CID 170110433

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[5-[2,3-dioxobutyl(methyl)amino]-2-pyridinyl]propanoic acid?
The IUPAC name of 2-amino-3-[5-[2,3-dioxobutyl(methyl)amino]-2-pyridinyl]propanoic acid (CID 70899365) is 2-amino-3-[5-[2,3-dioxobutyl(methyl)amino]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[5-[2,3-dioxobutyl(methyl)amino]-2-pyridinyl]propanoic acid?
The canonical SMILES for 2-amino-3-[5-[2,3-dioxobutyl(methyl)amino]-2-pyridinyl]propanoic acid is CC(=O)C(=O)CN(C)c1ccc(CC(N)C(=O)O)nc1.
What is the InChIKey of 2-amino-3-[5-[2,3-dioxobutyl(methyl)amino]-2-pyridinyl]propanoic acid?
The InChIKey is LUZOKIPKXCNWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-8(17)12(18)7-16(2)10-4-3-9(15-6-10)5-11(14)13(19)20/h3-4,6,11H,5,7,14H2,1-2H3,(H,19,20).
What are the key properties of 2-amino-3-[5-[2,3-dioxobutyl(methyl)amino]-2-pyridinyl]propanoic acid?
2-amino-3-[5-[2,3-dioxobutyl(methyl)amino]-2-pyridinyl]propanoic acid has a molecular weight of 279.30 g/mol, XLogP of -0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[5-[2,3-dioxobutyl(methyl)amino]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 70899365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).