methyl 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylate

C11H16N2O4S — CID 171874724

IUPACmethyl 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(O)C(O)CCS)cnc1N
InChIInChI=1S/C11H16N2O4S/c1-17-11(16)7-4-6(5-13-10(7)12)9(15)8(14)2-3-18/h4-5,8-9,14-15,18H,2-3H2,1H3,(H2,12,13)
InChIKeyHDYWURBJJFVGRB-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.16
Rot. Bonds5

About methyl 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylate

methyl 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylate (PubChem CID 171874724) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylate
PubChem CID171874724
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Namemethyl 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(O)C(O)CCS)cnc1N
InChIInChI=1S/C11H16N2O4S/c1-17-11(16)7-4-6(5-13-10(7)12)9(15)8(14)2-3-18/h4-5,8-9,14-15,18H,2-3H2,1H3,(H2,12,13)
InChIKeyHDYWURBJJFVGRB-UHFFFAOYSA-N
XLogP0.16
TPSA105.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-5-(4-amino-1,2-dihydroxy-4-oxobutyl)pyridine-3-carboxylate
CID 171899806
methyl 5-(4-acetamido-1,2-dihydroxybutyl)-2-aminopyridine-3-carboxylate
CID 171883681
2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylic acid
CID 171874465
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 4-(1,2-dihydroxy-4-sulfanylbutyl)-2-fluorobenzoate
CID 171874646
methyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171894463
methyl 2,5-diaminopyridine-3-carboxylate
CID 83792494
1-(5-amino-6-methyl-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171873753
methyl 4-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874377
methyl 5-(3-bromo-1,2-dihydroxypropyl)-2-fluoropyridine-3-carboxylate
CID 171860646
methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874404

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylate (CID 171874724) is methyl 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylate is COC(=O)c1cc(C(O)C(O)CCS)cnc1N.
What is the InChIKey of methyl 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylate?
The InChIKey is HDYWURBJJFVGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-17-11(16)7-4-6(5-13-10(7)12)9(15)8(14)2-3-18/h4-5,8-9,14-15,18H,2-3H2,1H3,(H2,12,13).
What are the key properties of methyl 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylate?
methyl 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylate has a molecular weight of 272.33 g/mol, XLogP of 0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(1,2-dihydroxy-4-sulfanylbutyl)pyridine-3-carboxylate is sourced from PubChem (CID 171874724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).