methyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate

C13H19N3O5 — CID 171883681

IUPACmethyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(O)C(O)CCNC(C)=O)cnc1N
InChIInChI=1S/C13H19N3O5/c1-7(17)15-4-3-10(18)11(19)8-5-9(13(20)21-2)12(14)16-6-8/h5-6,10-11,18-19H,3-4H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyAGKSZIHICLRRJP-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.63
Rot. Bonds6

About methyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate

methyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate (PubChem CID 171883681) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate
PubChem CID171883681
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Namemethyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(O)C(O)CCNC(C)=O)cnc1N
InChIInChI=1S/C13H19N3O5/c1-7(17)15-4-3-10(18)11(19)8-5-9(13(20)21-2)12(14)16-6-8/h5-6,10-11,18-19H,3-4H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyAGKSZIHICLRRJP-UHFFFAOYSA-N
XLogP-0.63
TPSA134.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylate
CID 171874724
methyl 2-amino-5-(4-amino-1,2-dihydroxy-4-oxobutyl)pyridine-3-carboxylate
CID 171899806
N-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]-3,4-dihydroxybutyl]acetamide
CID 171883044
methyl 2-amino-5-(3-amino-1,2-dihydroxy-3-oxopropyl)pyridine-3-carboxylate
CID 171868795
methyl 2-amino-5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-3-carboxylate
CID 171866731
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-5-aminobenzoate
CID 171883730
methyl 4-(4-acetamido-1,2-dihydroxybutyl)pyridine-2-carboxylate
CID 171883516
N-[4-(6-amino-3-pyridinyl)-3,4-dihydroxybutyl]acetamide
CID 171882499
N-[3,4-dihydroxy-4-(6-methoxy-3-pyridinyl)butyl]acetamide
CID 171882826
methyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171894463
methyl 2,5-diaminopyridine-3-carboxylate
CID 83792494
methyl 3-(4-acetamido-1,2-dihydroxybutyl)-2-aminobenzoate
CID 171883727

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate?
The IUPAC name of methyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate (CID 171883681) is methyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate?
The canonical SMILES for methyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate is COC(=O)c1cc(C(O)C(O)CCNC(C)=O)cnc1N.
What is the InChIKey of methyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate?
The InChIKey is AGKSZIHICLRRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-7(17)15-4-3-10(18)11(19)8-5-9(13(20)21-2)12(14)16-6-8/h5-6,10-11,18-19H,3-4H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of methyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate?
methyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate has a molecular weight of 297.31 g/mol, XLogP of -0.63, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate is sourced from PubChem (CID 171883681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).