3-amino-4-[[2-(dimethylamino)-3-pyridinyl]amino]-4-oxobutanoic acid

C11H16N4O3 — CID 64896477

IUPAC3-amino-4-[[2-(dimethylamino)-3-pyridinyl]amino]-4-oxobutanoic acid
SMILESCN(C)c1ncccc1NC(=O)C(N)CC(=O)O
InChIInChI=1S/C11H16N4O3/c1-15(2)10-8(4-3-5-13-10)14-11(18)7(12)6-9(16)17/h3-5,7H,6,12H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyVUCLGKQUDWRTCE-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.11
Rot. Bonds5

About 3-amino-4-[[2-(dimethylamino)-3-pyridinyl]amino]-4-oxobutanoic acid

3-amino-4-[[2-(dimethylamino)-3-pyridinyl]amino]-4-oxobutanoic acid (PubChem CID 64896477) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-amino-4-[[2-(dimethylamino)-3-pyridinyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[2-(dimethylamino)-3-pyridinyl]amino]-4-oxobutanoic acid
PubChem CID64896477
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name3-amino-4-[[2-(dimethylamino)-3-pyridinyl]amino]-4-oxobutanoic acid
SMILESCN(C)c1ncccc1NC(=O)C(N)CC(=O)O
InChIInChI=1S/C11H16N4O3/c1-15(2)10-8(4-3-5-13-10)14-11(18)7(12)6-9(16)17/h3-5,7H,6,12H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyVUCLGKQUDWRTCE-UHFFFAOYSA-N
XLogP-0.11
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[2-(dimethylamino)-3-pyridinyl]butanediamide
CID 54928517
(2R)-2-amino-N-[2-(dimethylamino)-3-pyridinyl]pentanamide
CID 107568545
(2S)-2-amino-N-[2-(dimethylamino)-3-pyridinyl]-3-methylpentanamide
CID 61173712
3-[[2-(dimethylamino)-3-pyridinyl]amino]-3-oxopropanoic acid
CID 62230948
2-[2-[[2-(dimethylamino)-3-pyridinyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569324
(2S)-2-amino-N-[2-[[2-(dimethylamino)-3-pyridinyl]amino]-2-oxoethyl]-3-methylbutanamide
CID 82963467
(3S)-3-amino-4-(2-hydroxyanilino)-4-oxobutanoic acid
CID 70293663
3-amino-4-oxo-4-(pyridin-2-ylamino)butanoic acid
CID 64895452
4-[[2-(dimethylamino)-3-pyridinyl]sulfamoyl]butanoic acid
CID 43710941
1-[2-(dimethylamino)-3-pyridinyl]-3-(2-fluorophenyl)urea
CID 53016555
4-amino-5-[(2-methyl-3-pyridinyl)amino]-5-oxopentanoic acid
CID 79043536
3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 64896628

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[2-(dimethylamino)-3-pyridinyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[2-(dimethylamino)-3-pyridinyl]amino]-4-oxobutanoic acid (CID 64896477) is 3-amino-4-[[2-(dimethylamino)-3-pyridinyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[2-(dimethylamino)-3-pyridinyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[2-(dimethylamino)-3-pyridinyl]amino]-4-oxobutanoic acid is CN(C)c1ncccc1NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[[2-(dimethylamino)-3-pyridinyl]amino]-4-oxobutanoic acid?
The InChIKey is VUCLGKQUDWRTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-15(2)10-8(4-3-5-13-10)14-11(18)7(12)6-9(16)17/h3-5,7H,6,12H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-amino-4-[[2-(dimethylamino)-3-pyridinyl]amino]-4-oxobutanoic acid?
3-amino-4-[[2-(dimethylamino)-3-pyridinyl]amino]-4-oxobutanoic acid has a molecular weight of 252.27 g/mol, XLogP of -0.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[2-(dimethylamino)-3-pyridinyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 64896477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).