4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylic acid

C13H19N3O4 — CID 114518113

IUPAC4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCNc1ccncc1C(=O)O
InChIInChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)16-7-6-15-10-4-5-14-8-9(10)11(17)18/h4-5,8H,6-7H2,1-3H3,(H,14,15)(H,16,19)(H,17,18)
InChIKeyDLCKQESLVHFOAW-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.72
Rot. Bonds5

About 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylic acid

4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylic acid (PubChem CID 114518113) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylic acid
PubChem CID114518113
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCNc1ccncc1C(=O)O
InChIInChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)16-7-6-15-10-4-5-14-8-9(10)11(17)18/h4-5,8H,6-7H2,1-3H3,(H,14,15)(H,16,19)(H,17,18)
InChIKeyDLCKQESLVHFOAW-UHFFFAOYSA-N
XLogP1.72
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-dimethylpropylamino)pyridine-3-carboxylic acid
CID 81233154
tert-butyl N-[2-[(8-aminoisoquinolin-5-yl)amino]ethyl]carbamate
CID 104932926
4-[2-(2-methoxyethoxy)ethylamino]pyridine-3-carboxylic acid
CID 81243550
4-(2-methylsulfonylethylamino)pyridine-3-carboxylic acid
CID 81233404
4-(2,2-difluoropropylamino)pyridine-3-carboxylic acid
CID 164651998
4-(4-hydroxypentylamino)pyridine-3-carboxylic acid
CID 106136496
tert-butyl N-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]carbamate
CID 165468430
4-(3-methylsulfonylpropylamino)pyridine-3-carboxylic acid
CID 81244164
4-[2-(2,2-dimethylpropanoylamino)ethylamino]pyridine-3-carboxamide
CID 133455073
4-[3-(diethylamino)propylamino]pyridine-3-carboxylic acid
CID 81233296
4-(2-methylprop-2-enylamino)pyridine-3-carboxylic acid
CID 114617444
tert-butyl N-(3-tert-butyl-4-pyridinyl)carbamate
CID 19871466

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylic acid?
The IUPAC name of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylic acid (CID 114518113) is 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)NCCNc1ccncc1C(=O)O.
What is the InChIKey of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylic acid?
The InChIKey is DLCKQESLVHFOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-13(2,3)20-12(19)16-7-6-15-10-4-5-14-8-9(10)11(17)18/h4-5,8H,6-7H2,1-3H3,(H,14,15)(H,16,19)(H,17,18).
What are the key properties of 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylic acid?
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 114518113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).