1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylic acid

C13H18N2O4 — CID 61489099

IUPAC1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylic acid
SMILESCC(C)C(C)NC(=O)Cn1cc(C(=O)O)ccc1=O
InChIInChI=1S/C13H18N2O4/c1-8(2)9(3)14-11(16)7-15-6-10(13(18)19)4-5-12(15)17/h4-6,8-9H,7H2,1-3H3,(H,14,16)(H,18,19)
InChIKeyYMNFZRFMRRURJW-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.71
Rot. Bonds5

About 1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylic acid

1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylic acid (PubChem CID 61489099) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylic acid
PubChem CID61489099
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylic acid
SMILESCC(C)C(C)NC(=O)Cn1cc(C(=O)O)ccc1=O
InChIInChI=1S/C13H18N2O4/c1-8(2)9(3)14-11(16)7-15-6-10(13(18)19)4-5-12(15)17/h4-6,8-9H,7H2,1-3H3,(H,14,16)(H,18,19)
InChIKeyYMNFZRFMRRURJW-UHFFFAOYSA-N
XLogP0.71
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylic acid (CID 61489099) is 1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylic acid is CC(C)C(C)NC(=O)Cn1cc(C(=O)O)ccc1=O.
What is the InChIKey of 1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylic acid?
The InChIKey is YMNFZRFMRRURJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-8(2)9(3)14-11(16)7-15-6-10(13(18)19)4-5-12(15)17/h4-6,8-9H,7H2,1-3H3,(H,14,16)(H,18,19).
What are the key properties of 1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylic acid?
1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 61489099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).