2-[2-(4-aminobutanoylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C11H17N3O3S — CID 110460840

IUPAC2-[2-(4-aminobutanoylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CCNC(=O)CCCN)sc1C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-7-10(11(16)17)18-9(14-7)4-6-13-8(15)3-2-5-12/h2-6,12H2,1H3,(H,13,15)(H,16,17)
InChIKeyZDWZYKXYHBGWHR-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.55
Rot. Bonds7

About 2-[2-(4-aminobutanoylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[2-(4-aminobutanoylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 110460840) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[2-(4-aminobutanoylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-aminobutanoylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID110460840
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name2-[2-(4-aminobutanoylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CCNC(=O)CCCN)sc1C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-7-10(11(16)17)18-9(14-7)4-6-13-8(15)3-2-5-12/h2-6,12H2,1H3,(H,13,15)(H,16,17)
InChIKeyZDWZYKXYHBGWHR-UHFFFAOYSA-N
XLogP0.55
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-aminopropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63627979
2-[2-(2-aminopropanoylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 110460143
2-[2-[[(2E,4E)-hexa-2,4-dienoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 110461265
2-[[(6-amino-4,4-dimethylhexanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 65291094
4-methyl-2-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazole-5-carboxylic acid
CID 9154413
2-[2-[2-(dimethylamino)ethylamino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82120808
4-amino-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]pentanamide
CID 120565744
4-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]butanamide
CID 119275972
4-amino-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
CID 103796132
2-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 64677668
4-amino-N-[2-(3-methylthiophen-2-yl)ethyl]butanamide
CID 115155462
2-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 81079720

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminobutanoylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(4-aminobutanoylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 110460840) is 2-[2-(4-aminobutanoylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(4-aminobutanoylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(4-aminobutanoylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CCNC(=O)CCCN)sc1C(=O)O.
What is the InChIKey of 2-[2-(4-aminobutanoylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is ZDWZYKXYHBGWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-7-10(11(16)17)18-9(14-7)4-6-13-8(15)3-2-5-12/h2-6,12H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 2-[2-(4-aminobutanoylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[2-(4-aminobutanoylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminobutanoylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 110460840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).