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

C11H17N3O3S — CID 81079720

IUPAC2-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)CC(C)CN)sc1C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-6(4-12)3-8(15)13-5-9-14-7(2)10(18-9)11(16)17/h6H,3-5,12H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyPMHBNQMDQZGAIV-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.75
Rot. Bonds6

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

2-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 81079720) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID81079720
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name2-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)CC(C)CN)sc1C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-6(4-12)3-8(15)13-5-9-14-7(2)10(18-9)11(16)17/h6H,3-5,12H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyPMHBNQMDQZGAIV-UHFFFAOYSA-N
XLogP0.75
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 81079720) is 2-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)CC(C)CN)sc1C(=O)O.
What is the InChIKey of 2-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is PMHBNQMDQZGAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-6(4-12)3-8(15)13-5-9-14-7(2)10(18-9)11(16)17/h6H,3-5,12H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-amino-3-methylbutanoyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 81079720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).