5-(3-aminopropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid

C8H11N3O3S — CID 79402258

IUPAC5-(3-aminopropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CCN)c1C(=O)O
InChIInChI=1S/C8H11N3O3S/c1-4-6(8(13)14)7(15-11-4)10-5(12)2-3-9/h2-3,9H2,1H3,(H,10,12)(H,13,14)
InChIKeyZICOCCCECYEVIW-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.44
Rot. Bonds4

About 5-(3-aminopropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid

5-(3-aminopropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79402258) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is 5-(3-aminopropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-aminopropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79402258
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name5-(3-aminopropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CCN)c1C(=O)O
InChIInChI=1S/C8H11N3O3S/c1-4-6(8(13)14)7(15-11-4)10-5(12)2-3-9/h2-3,9H2,1H3,(H,10,12)(H,13,14)
InChIKeyZICOCCCECYEVIW-UHFFFAOYSA-N
XLogP0.44
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-amino-3-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402261
5-[(4-amino-3-methoxybutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 103156202
5-[3-(aminomethyl)pentanoylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 81080329
3-methyl-5-(3-pyrazol-1-ylpropanoylamino)-1,2-thiazole-4-carboxylic acid
CID 60868636
3-methyl-5-[[2-(propan-2-ylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid
CID 79402493
5-[(4-amino-2-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 80545102
5-[[2-(2-fluorophenyl)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60871549
3-methyl-5-[(2-phenylmethoxyacetyl)amino]-1,2-thiazole-4-carboxylic acid
CID 60870314
3-methyl-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,2-thiazole-4-carboxylic acid
CID 60870139
3-methyl-5-[(2-propan-2-yloxyacetyl)amino]-1,2-thiazole-4-carboxylic acid
CID 112602057
5-[[2-(cyclopropylamino)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79401944
3-methyl-5-(3-methylpentanoylamino)-1,2-thiazole-4-carboxylic acid
CID 114873656

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-(3-aminopropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79402258) is 5-(3-aminopropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-aminopropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(3-aminopropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)CCN)c1C(=O)O.
What is the InChIKey of 5-(3-aminopropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is ZICOCCCECYEVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c1-4-6(8(13)14)7(15-11-4)10-5(12)2-3-9/h2-3,9H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 5-(3-aminopropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid?
5-(3-aminopropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 229.26 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).