2-[[(6-amino-4,4-dimethylhexanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C14H23N3O3S — CID 65291094

IUPAC2-[[(6-amino-4,4-dimethylhexanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)CCC(C)(C)CCN)sc1C(=O)O
InChIInChI=1S/C14H23N3O3S/c1-9-12(13(19)20)21-11(17-9)8-16-10(18)4-5-14(2,3)6-7-15/h4-8,15H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyMRLNNJXBJDYCPS-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.92
Rot. Bonds8

About 2-[[(6-amino-4,4-dimethylhexanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[[(6-amino-4,4-dimethylhexanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 65291094) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[[(6-amino-4,4-dimethylhexanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(6-amino-4,4-dimethylhexanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID65291094
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name2-[[(6-amino-4,4-dimethylhexanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)CCC(C)(C)CCN)sc1C(=O)O
InChIInChI=1S/C14H23N3O3S/c1-9-12(13(19)20)21-11(17-9)8-16-10(18)4-5-14(2,3)6-7-15/h4-8,15H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyMRLNNJXBJDYCPS-UHFFFAOYSA-N
XLogP1.92
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6-amino-4,4-dimethylhexanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[(6-amino-4,4-dimethylhexanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 65291094) is 2-[[(6-amino-4,4-dimethylhexanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(6-amino-4,4-dimethylhexanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[(6-amino-4,4-dimethylhexanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)CCC(C)(C)CCN)sc1C(=O)O.
What is the InChIKey of 2-[[(6-amino-4,4-dimethylhexanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is MRLNNJXBJDYCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-9-12(13(19)20)21-11(17-9)8-16-10(18)4-5-14(2,3)6-7-15/h4-8,15H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[(6-amino-4,4-dimethylhexanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[(6-amino-4,4-dimethylhexanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 313.42 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-amino-4,4-dimethylhexanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 65291094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).