3-[2-[2-[butyl(methyl)amino]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid

C14H22N2O3S — CID 82155079

IUPAC3-[2-[2-[butyl(methyl)amino]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
SMILESCCCCN(C)C(=O)Cc1nc(C)c(CCC(=O)O)s1
InChIInChI=1S/C14H22N2O3S/c1-4-5-8-16(3)13(17)9-12-15-10(2)11(20-12)6-7-14(18)19/h4-9H2,1-3H3,(H,18,19)
InChIKeySQFRZYMIDJINSU-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.27
Rot. Bonds8

About 3-[2-[2-[butyl(methyl)amino]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid

3-[2-[2-[butyl(methyl)amino]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid (PubChem CID 82155079) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[2-[2-[butyl(methyl)amino]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[butyl(methyl)amino]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
PubChem CID82155079
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-[2-[2-[butyl(methyl)amino]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
SMILESCCCCN(C)C(=O)Cc1nc(C)c(CCC(=O)O)s1
InChIInChI=1S/C14H22N2O3S/c1-4-5-8-16(3)13(17)9-12-15-10(2)11(20-12)6-7-14(18)19/h4-9H2,1-3H3,(H,18,19)
InChIKeySQFRZYMIDJINSU-UHFFFAOYSA-N
XLogP2.27
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-[butyl(methyl)amino]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82155056
2-(4-methyl-2-pentyl-1,3-thiazol-5-yl)acetic acid
CID 82054967
3-[4-methyl-2-(pentanoylamino)-1,3-thiazol-5-yl]propanoic acid
CID 82058784
4-[[2-[2-(difluoromethylsulfanyl)-4-methyl-1,3-thiazol-5-yl]acetyl]-methylamino]butanoic acid
CID 167785537
3-[2-[2-(2-methoxyethylamino)-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82155080
6-[butyl(methyl)amino]-6-oxohexanoic acid
CID 43447178
3-[[2-[butyl(methyl)amino]-2-oxoethyl]-(5-ethyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82309641
4-[2-(dimethylamino)-4-methyl-1,3-thiazol-5-yl]butanoic acid
CID 83893330
2-(4,5-dipentyl-1,3-thiazol-2-yl)acetic acid
CID 70616107
3-[2-[3-(4-fluorophenoxy)propyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82154428
3-[4-methyl-2-[2-(4-methylphenoxy)ethyl]-1,3-thiazol-5-yl]propanoic acid
CID 82154423
3-[[5-(2-carboxyethyl)-4-methyl-1,3-thiazol-2-yl]methyl]benzoic acid
CID 82155097

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[butyl(methyl)amino]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-[2-[butyl(methyl)amino]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid (CID 82155079) is 3-[2-[2-[butyl(methyl)amino]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[2-[butyl(methyl)amino]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[2-[butyl(methyl)amino]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid is CCCCN(C)C(=O)Cc1nc(C)c(CCC(=O)O)s1.
What is the InChIKey of 3-[2-[2-[butyl(methyl)amino]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is SQFRZYMIDJINSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-4-5-8-16(3)13(17)9-12-15-10(2)11(20-12)6-7-14(18)19/h4-9H2,1-3H3,(H,18,19).
What are the key properties of 3-[2-[2-[butyl(methyl)amino]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid?
3-[2-[2-[butyl(methyl)amino]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 298.41 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[butyl(methyl)amino]-2-oxoethyl]-4-methyl-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 82155079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).