3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid

C12H18N2O3S — CID 119347689

IUPAC3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid
SMILESCc1nc(CCCC(=O)NC(C)CC(=O)O)cs1
InChIInChI=1S/C12H18N2O3S/c1-8(6-12(16)17)13-11(15)5-3-4-10-7-18-9(2)14-10/h7-8H,3-6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyGAAAHQQORSDYCV-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.75
Rot. Bonds7

About 3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid

3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid (PubChem CID 119347689) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid.

Molecular Properties

Compound Name3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid
PubChem CID119347689
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid
SMILESCc1nc(CCCC(=O)NC(C)CC(=O)O)cs1
InChIInChI=1S/C12H18N2O3S/c1-8(6-12(16)17)13-11(15)5-3-4-10-7-18-9(2)14-10/h7-8H,3-6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyGAAAHQQORSDYCV-UHFFFAOYSA-N
XLogP1.75
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid
CID 119369704
3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]butanoic acid
CID 106036222
3-[[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43360903
3-(4-methylsulfanylphenyl)-3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]propanoic acid
CID 120530265
4-methoxy-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid
CID 120702123
2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-N-pentan-2-ylacetamide
CID 106045094
2-(4-chlorophenyl)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]acetic acid
CID 120530618
1-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]cyclopropane-1-carboxylic acid
CID 120530435
N-(3-aminobutyl)-4-(2-methyl-1,3-thiazol-4-yl)butanamide;dihydrochloride
CID 119495976
3-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]propanoic acid
CID 120528347
N-(1-amino-2,4-dimethylpentan-2-yl)-4-(2-methyl-1,3-thiazol-4-yl)butanamide
CID 119598146
(2S)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 51052302

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid?
The IUPAC name of 3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid (CID 119347689) is 3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid.
What is the SMILES notation for 3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid?
The canonical SMILES for 3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid is Cc1nc(CCCC(=O)NC(C)CC(=O)O)cs1.
What is the InChIKey of 3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid?
The InChIKey is GAAAHQQORSDYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-8(6-12(16)17)13-11(15)5-3-4-10-7-18-9(2)14-10/h7-8H,3-6H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid?
3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]butanoic acid is sourced from PubChem (CID 119347689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).