2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-prop-2-ynylamino]acetic acid

C14H13N3O4 — CID 79271591

IUPAC2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1cc(C)nc2onc(C)c12
InChIInChI=1S/C14H13N3O4/c1-4-5-17(7-11(18)19)14(20)10-6-8(2)15-13-12(10)9(3)16-21-13/h1,6H,5,7H2,2-3H3,(H,18,19)
InChIKeyCIDCAUCKBXOZDE-UHFFFAOYSA-N
MW287.28 g/mol
LogP1.00
Rot. Bonds4

About 2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-prop-2-ynylamino]acetic acid

2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-prop-2-ynylamino]acetic acid (PubChem CID 79271591) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-prop-2-ynylamino]acetic acid
PubChem CID79271591
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1cc(C)nc2onc(C)c12
InChIInChI=1S/C14H13N3O4/c1-4-5-17(7-11(18)19)14(20)10-6-8(2)15-13-12(10)9(3)16-21-13/h1,6H,5,7H2,2-3H3,(H,18,19)
InChIKeyCIDCAUCKBXOZDE-UHFFFAOYSA-N
XLogP1.00
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-ethylamino]acetic acid
CID 61022500
2-[(3,5-dimethoxyphenyl)methyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]acetic acid
CID 119197633
2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid
CID 79279582
2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-methylamino]propanoic acid
CID 62627993
2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid
CID 79280095
3,6-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 71898052
N-cyclopropyl-N-(2-hydroxyethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 43577115
N-(2-ethylbutyl)-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 115612894
3-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-3-methylbutanoic acid
CID 64670553
N-(5-hydroxypentyl)-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 107318381
N-[(4-chloro-3-methylphenyl)methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 167941876
N,3,6-trimethyl-N-(thiophen-2-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 18162206

Frequently Asked Questions

What is the IUPAC name of 2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-prop-2-ynylamino]acetic acid (CID 79271591) is 2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)c1cc(C)nc2onc(C)c12.
What is the InChIKey of 2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-prop-2-ynylamino]acetic acid?
The InChIKey is CIDCAUCKBXOZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-4-5-17(7-11(18)19)14(20)10-6-8(2)15-13-12(10)9(3)16-21-13/h1,6H,5,7H2,2-3H3,(H,18,19).
What are the key properties of 2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-prop-2-ynylamino]acetic acid?
2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-prop-2-ynylamino]acetic acid has a molecular weight of 287.28 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79271591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).