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

C12H19N3O4S — CID 81089320

IUPAC2-[[(2-amino-5-methoxypentanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOCCCC(N)C(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C12H19N3O4S/c1-7-10(12(17)18)20-9(15-7)6-14-11(16)8(13)4-3-5-19-2/h8H,3-6,13H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyPEKSQVRFMAZNOE-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.52
Rot. Bonds8

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

2-[[(2-amino-5-methoxypentanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 81089320) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[[(2-amino-5-methoxypentanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-amino-5-methoxypentanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID81089320
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name2-[[(2-amino-5-methoxypentanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCOCCCC(N)C(=O)NCc1nc(C)c(C(=O)O)s1
InChIInChI=1S/C12H19N3O4S/c1-7-10(12(17)18)20-9(15-7)6-14-11(16)8(13)4-3-5-19-2/h8H,3-6,13H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyPEKSQVRFMAZNOE-UHFFFAOYSA-N
XLogP0.52
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-amino-5-methoxypentanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[(2-amino-5-methoxypentanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 81089320) is 2-[[(2-amino-5-methoxypentanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(2-amino-5-methoxypentanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[(2-amino-5-methoxypentanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is COCCCC(N)C(=O)NCc1nc(C)c(C(=O)O)s1.
What is the InChIKey of 2-[[(2-amino-5-methoxypentanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is PEKSQVRFMAZNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-7-10(12(17)18)20-9(15-7)6-14-11(16)8(13)4-3-5-19-2/h8H,3-6,13H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[(2-amino-5-methoxypentanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[(2-amino-5-methoxypentanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 0.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-amino-5-methoxypentanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 81089320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).