3-methyl-2-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]butanoic acid

C11H16N2O3S — CID 65215342

IUPAC3-methyl-2-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]butanoic acid
SMILESCc1ncsc1C(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C11H16N2O3S/c1-6(2)8(11(15)16)4-12-10(14)9-7(3)13-5-17-9/h5-6,8H,4H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyVLDLTKUKUUMRFD-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.54
Rot. Bonds5

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

3-methyl-2-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]butanoic acid (PubChem CID 65215342) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-methyl-2-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]butanoic acid
PubChem CID65215342
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-methyl-2-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]butanoic acid
SMILESCc1ncsc1C(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C11H16N2O3S/c1-6(2)8(11(15)16)4-12-10(14)9-7(3)13-5-17-9/h5-6,8H,4H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyVLDLTKUKUUMRFD-UHFFFAOYSA-N
XLogP1.54
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 62676725
3-methyl-4-[(4-methyl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 81064431
N-(3-amino-2-hydroxy-3-oxopropyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 107260883
3-methyl-2-[[(4-methylthiadiazole-5-carbonyl)amino]methyl]butanoic acid
CID 65220608
2-benzyl-3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 119234033
N-(2-amino-2-methylpropyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 81482463
3-methyl-2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]pentanoic acid
CID 18071894
4-methyl-N-(2-methylprop-2-enyl)-1,3-thiazole-5-carboxamide
CID 114618761
N-butyl-4-methyl-1,3-thiazole-5-carboxamide
CID 110848200
N-(2-amino-2-ethylbutyl)-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119639748
N-(2,3-dihydroxy-2-methylpropyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 66168769
N-(2-amino-2-sulfanylideneethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 61126703

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]butanoic acid (CID 65215342) is 3-methyl-2-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]butanoic acid is Cc1ncsc1C(=O)NCC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]butanoic acid?
The InChIKey is VLDLTKUKUUMRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-6(2)8(11(15)16)4-12-10(14)9-7(3)13-5-17-9/h5-6,8H,4H2,1-3H3,(H,12,14)(H,15,16).
What are the key properties of 3-methyl-2-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]butanoic acid?
3-methyl-2-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]butanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(4-methyl-1,3-thiazole-5-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65215342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).