6-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

C15H22N2O3S — CID 61304825

IUPAC6-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCC(C)CCC(C)NC(=O)CSc1ccc(C(=O)O)cn1
InChIInChI=1S/C15H22N2O3S/c1-10(2)4-5-11(3)17-13(18)9-21-14-7-6-12(8-16-14)15(19)20/h6-8,10-11H,4-5,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyTVDYNJIJGVYMBM-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.81
Rot. Bonds8

About 6-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

6-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (PubChem CID 61304825) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 6-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
PubChem CID61304825
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name6-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
SMILESCC(C)CCC(C)NC(=O)CSc1ccc(C(=O)O)cn1
InChIInChI=1S/C15H22N2O3S/c1-10(2)4-5-11(3)17-13(18)9-21-14-7-6-12(8-16-14)15(19)20/h6-8,10-11H,4-5,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyTVDYNJIJGVYMBM-UHFFFAOYSA-N
XLogP2.81
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-(butan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61299342
6-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61304778
6-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61301472
6-[2-(ethylcarbamoylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61304755
2-[2-oxo-2-(pentan-2-ylamino)ethyl]sulfanylpyridine-4-carboxylic acid
CID 61300490
6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 46262434
6-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61304760
6-[2-(3-methylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 61304933
6-(2-propan-2-yloxyethylsulfanyl)pyridine-3-carboxylic acid
CID 61485145
N-(6-methylheptan-2-yl)-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide
CID 43033135
6-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]sulfanylpyridine-3-carboxylic acid
CID 61305115
6-[2-oxo-2-(1H-pyrrole-2-carbonylamino)ethyl]sulfanylpyridine-3-carboxylic acid
CID 61304972

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid (CID 61304825) is 6-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is CC(C)CCC(C)NC(=O)CSc1ccc(C(=O)O)cn1.
What is the InChIKey of 6-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
The InChIKey is TVDYNJIJGVYMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10(2)4-5-11(3)17-13(18)9-21-14-7-6-12(8-16-14)15(19)20/h6-8,10-11H,4-5,9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 6-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid?
6-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid has a molecular weight of 310.42 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 61304825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).