3-amino-4-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid

C13H15N5O3 — CID 64896268

IUPAC3-amino-4-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid
SMILESCc1nccn1-c1ccc(NC(=O)C(N)CC(=O)O)cn1
InChIInChI=1S/C13H15N5O3/c1-8-15-4-5-18(8)11-3-2-9(7-16-11)17-13(21)10(14)6-12(19)20/h2-5,7,10H,6,14H2,1H3,(H,17,21)(H,19,20)
InChIKeySVOHAFDHZFMKMJ-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.32
Rot. Bonds5

About 3-amino-4-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid

3-amino-4-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid (PubChem CID 64896268) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 3-amino-4-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid
PubChem CID64896268
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name3-amino-4-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid
SMILESCc1nccn1-c1ccc(NC(=O)C(N)CC(=O)O)cn1
InChIInChI=1S/C13H15N5O3/c1-8-15-4-5-18(8)11-3-2-9(7-16-11)17-13(21)10(14)6-12(19)20/h2-5,7,10H,6,14H2,1H3,(H,17,21)(H,19,20)
InChIKeySVOHAFDHZFMKMJ-UHFFFAOYSA-N
XLogP0.32
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(2-methylimidazol-1-yl)-3-pyridinyl]-2,2-diphenylacetamide
CID 90565042
2-amino-2-ethyl-N-[6-(2-methylimidazol-1-yl)-3-pyridinyl]butanamide
CID 79813550
1-(4-chlorophenyl)-3-[6-(2-methylimidazol-1-yl)-3-pyridinyl]urea
CID 90565133
N-[6-(2-methylimidazol-1-yl)-3-pyridinyl]-3-propan-2-yloxypropanamide
CID 87018905
N-[6-(2-methylimidazol-1-yl)-3-pyridinyl]pent-4-enamide
CID 90564944
1-amino-N-[6-(2-methylimidazol-1-yl)-3-pyridinyl]cyclobutane-1-carboxamide
CID 81179873
2-(cyclopropylamino)-N-[6-(2-methylimidazol-1-yl)-3-pyridinyl]acetamide
CID 60842509
4-amino-N-[6-(2-methylimidazol-1-yl)-3-pyridinyl]oxolane-3-carboxamide
CID 66240019
N-ethyl-6-(2-methylimidazol-1-yl)pyridin-3-amine
CID 43748706
3-amino-N-[6-(2-methylimidazol-1-yl)-3-pyridinyl]oxolane-3-carboxamide
CID 64893945
5-methyl-N-[6-(2-methylimidazol-1-yl)-3-pyridinyl]-1,2-oxazole-3-carboxamide
CID 90565097
N-[6-(2-methylimidazol-1-yl)-3-pyridinyl]formamide
CID 64992462

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid (CID 64896268) is 3-amino-4-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid is Cc1nccn1-c1ccc(NC(=O)C(N)CC(=O)O)cn1.
What is the InChIKey of 3-amino-4-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid?
The InChIKey is SVOHAFDHZFMKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-8-15-4-5-18(8)11-3-2-9(7-16-11)17-13(21)10(14)6-12(19)20/h2-5,7,10H,6,14H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-amino-4-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid?
3-amino-4-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid has a molecular weight of 289.30 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 64896268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).