3-amino-2-(aminomethyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-2,3-dihydropyridine-5-carboxylic acid

C12H19N3O6 — CID 155383082

IUPAC3-amino-2-(aminomethyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-2,3-dihydropyridine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(=O)C(C(=O)O)=C(O)C(N)C1CN
InChIInChI=1S/C12H19N3O6/c1-12(2,3)21-11(20)15-5(4-13)7(14)8(16)6(9(15)17)10(18)19/h5,7,16H,4,13-14H2,1-3H3,(H,18,19)
InChIKeyIKFQPXHVCSYMER-UHFFFAOYSA-N
MW301.30 g/mol
LogP-0.69
Rot. Bonds2

About 3-amino-2-(aminomethyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-2,3-dihydropyridine-5-carboxylic acid

3-amino-2-(aminomethyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-2,3-dihydropyridine-5-carboxylic acid (PubChem CID 155383082) has the molecular formula C12H19N3O6 and a molecular weight of 301.30 g/mol. Its IUPAC name is 3-amino-2-(aminomethyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-2,3-dihydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name3-amino-2-(aminomethyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-2,3-dihydropyridine-5-carboxylic acid
PubChem CID155383082
Molecular FormulaC12H19N3O6
Molecular Weight301.30 g/mol
Exact Mass301.13
IUPAC Name3-amino-2-(aminomethyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-2,3-dihydropyridine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(=O)C(C(=O)O)=C(O)C(N)C1CN
InChIInChI=1S/C12H19N3O6/c1-12(2,3)21-11(20)15-5(4-13)7(14)8(16)6(9(15)17)10(18)19/h5,7,16H,4,13-14H2,1-3H3,(H,18,19)
InChIKeyIKFQPXHVCSYMER-UHFFFAOYSA-N
XLogP-0.69
TPSA156.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(aminomethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 72974214
1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1,4-dicarboxylate
CID 102051304
tert-butyl (2S,3R)-2-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 96611141
tert-butyl (2S)-2-benzyl-3-hydroxy-5-oxo-4-propanoyl-2H-pyrrole-1-carboxylate
CID 155538449
tert-butyl (5R,7R)-7-(aminomethyl)-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
CID 144774292
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl 2-(aminomethyl)-1,3-oxazolidine-3-carboxylate
CID 141212446
1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-5-oxo-2-[(4-phenylmethoxyphenyl)methyl]-2H-pyrrole-1,4-dicarboxylate
CID 54735971
tert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 130003267
(4S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-propan-2-yl-1,3-oxazolidine-4-carboxylic acid
CID 58831683
tert-butyl 2-(aminomethyl)azepane-1-carboxylate
CID 44607628
tert-butyl 4-(aminomethyl)-5-methylazepane-1-carboxylate
CID 84801702

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(aminomethyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-2,3-dihydropyridine-5-carboxylic acid?
The IUPAC name of 3-amino-2-(aminomethyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-2,3-dihydropyridine-5-carboxylic acid (CID 155383082) is 3-amino-2-(aminomethyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-2,3-dihydropyridine-5-carboxylic acid.
What is the SMILES notation for 3-amino-2-(aminomethyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-2,3-dihydropyridine-5-carboxylic acid?
The canonical SMILES for 3-amino-2-(aminomethyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-2,3-dihydropyridine-5-carboxylic acid is CC(C)(C)OC(=O)N1C(=O)C(C(=O)O)=C(O)C(N)C1CN.
What is the InChIKey of 3-amino-2-(aminomethyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-2,3-dihydropyridine-5-carboxylic acid?
The InChIKey is IKFQPXHVCSYMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O6/c1-12(2,3)21-11(20)15-5(4-13)7(14)8(16)6(9(15)17)10(18)19/h5,7,16H,4,13-14H2,1-3H3,(H,18,19).
What are the key properties of 3-amino-2-(aminomethyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-2,3-dihydropyridine-5-carboxylic acid?
3-amino-2-(aminomethyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-2,3-dihydropyridine-5-carboxylic acid has a molecular weight of 301.30 g/mol, XLogP of -0.69, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(aminomethyl)-4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxo-2,3-dihydropyridine-5-carboxylic acid is sourced from PubChem (CID 155383082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).