2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid

C11H16N2O4S — CID 80568415

IUPAC2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCOC(=O)C(CC(C)C)Nc1nc(C(=O)O)cs1
InChIInChI=1S/C11H16N2O4S/c1-6(2)4-7(10(16)17-3)12-11-13-8(5-18-11)9(14)15/h5-7H,4H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyFOJPXNNLCHSMSH-UHFFFAOYSA-N
MW272.33 g/mol
LogP1.84
Rot. Bonds6

About 2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid

2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 80568415) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID80568415
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCOC(=O)C(CC(C)C)Nc1nc(C(=O)O)cs1
InChIInChI=1S/C11H16N2O4S/c1-6(2)4-7(10(16)17-3)12-11-13-8(5-18-11)9(14)15/h5-7H,4H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyFOJPXNNLCHSMSH-UHFFFAOYSA-N
XLogP1.84
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-hydroxybutan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 86670251
methyl (2S)-2-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoate
CID 103954914
2-[(4-ethyl-1,3-thiazol-2-yl)amino]-4-methylpentanoic acid
CID 62962981
2-(1-hydroxybutan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 84761744
2-(4-methylpent-1-yn-3-ylamino)-1,3-thiazole-4-carboxylic acid
CID 131098912
2-(methoxycarbonylamino)-1,3-thiazole-4-carboxylic acid
CID 86670247
methyl 2-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 113306936
2-hydrazinyl-1,3-thiazole-4-carboxylic acid
CID 15074804
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)amino]-4-methylpentanoate
CID 63231298
2-(1-thiophen-2-ylpropan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 80568782
methyl 2-[(4-bromo-1,3-thiazol-2-yl)amino]propanoate
CID 79398752
methyl 2-[(4-chloro-5-cyano-1,3-thiazol-2-yl)amino]-4-methylpentanoate
CID 106595421

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid (CID 80568415) is 2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid is COC(=O)C(CC(C)C)Nc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is FOJPXNNLCHSMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-6(2)4-7(10(16)17-3)12-11-13-8(5-18-11)9(14)15/h5-7H,4H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid?
2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 272.33 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 80568415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).