5-[(4-amino-4-methylpentanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

C12H19N3O3S — CID 79402268

IUPAC5-[(4-amino-4-methylpentanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)CCC(C)(C)N)c1C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-7-9(11(17)18)10(19-14-7)15(4)8(16)5-6-12(2,3)13/h5-6,13H2,1-4H3,(H,17,18)
InChIKeyZSQGCNMCPLHRKP-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.63
Rot. Bonds5

About 5-[(4-amino-4-methylpentanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[(4-amino-4-methylpentanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79402268) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 5-[(4-amino-4-methylpentanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-amino-4-methylpentanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79402268
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name5-[(4-amino-4-methylpentanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)CCC(C)(C)N)c1C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-7-9(11(17)18)10(19-14-7)15(4)8(16)5-6-12(2,3)13/h5-6,13H2,1-4H3,(H,17,18)
InChIKeyZSQGCNMCPLHRKP-UHFFFAOYSA-N
XLogP1.63
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-4-methylpentanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(4-amino-4-methylpentanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79402268) is 5-[(4-amino-4-methylpentanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-amino-4-methylpentanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-amino-4-methylpentanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)CCC(C)(C)N)c1C(=O)O.
What is the InChIKey of 5-[(4-amino-4-methylpentanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is ZSQGCNMCPLHRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-7-9(11(17)18)10(19-14-7)15(4)8(16)5-6-12(2,3)13/h5-6,13H2,1-4H3,(H,17,18).
What are the key properties of 5-[(4-amino-4-methylpentanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[(4-amino-4-methylpentanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 285.37 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-4-methylpentanoyl)-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79402268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).