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

C11H17N3O3S — CID 64677668

IUPAC2-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)CC(C)(C)N)sc1C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-6-9(10(16)17)18-8(14-6)5-13-7(15)4-11(2,3)12/h4-5,12H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyJXINRFQXGVQJNO-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.89
Rot. Bonds5

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

2-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 64677668) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID64677668
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name2-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)CC(C)(C)N)sc1C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-6-9(10(16)17)18-8(14-6)5-13-7(15)4-11(2,3)12/h4-5,12H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyJXINRFQXGVQJNO-UHFFFAOYSA-N
XLogP0.89
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.89
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-[[(6-amino-4,4-dimethylhexanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 65291094
4-methyl-2-[(3,4,4-trimethylpentanoylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 63833751
2-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 81079720
2-[(ethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628145
2-[[[2-(1-aminocyclopentyl)acetyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 64677667
4-methyl-2-[(2,3,3-trimethylbutylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 83142565
2-[(3-ethoxypropanoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 55248602
2-[[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629186
2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 83019638
2-[[(2-ethoxy-2-methylpropyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 114943629
2-[[[2-(cyclopentylamino)acetyl]amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629010

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 64677668) is 2-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)CC(C)(C)N)sc1C(=O)O.
What is the InChIKey of 2-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is JXINRFQXGVQJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-6-9(10(16)17)18-8(14-6)5-13-7(15)4-11(2,3)12/h4-5,12H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 2-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 64677668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).