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

C14H21N3O4S — CID 82033281

IUPAC3-methyl-2-[[2-(3-methylbutanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid
SMILESCC(C)CC(=O)Nc1nc(C(=O)NC(C(=O)O)C(C)C)cs1
InChIInChI=1S/C14H21N3O4S/c1-7(2)5-10(18)16-14-15-9(6-22-14)12(19)17-11(8(3)4)13(20)21/h6-8,11H,5H2,1-4H3,(H,17,19)(H,20,21)(H,15,16,18)
InChIKeyQPZSRFXLYPBRLS-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.97
Rot. Bonds7

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

3-methyl-2-[[2-(3-methylbutanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid (PubChem CID 82033281) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-methyl-2-[[2-(3-methylbutanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2-(3-methylbutanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid
PubChem CID82033281
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name3-methyl-2-[[2-(3-methylbutanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid
SMILESCC(C)CC(=O)Nc1nc(C(=O)NC(C(=O)O)C(C)C)cs1
InChIInChI=1S/C14H21N3O4S/c1-7(2)5-10(18)16-14-15-9(6-22-14)12(19)17-11(8(3)4)13(20)21/h6-8,11H,5H2,1-4H3,(H,17,19)(H,20,21)(H,15,16,18)
InChIKeyQPZSRFXLYPBRLS-UHFFFAOYSA-N
XLogP1.97
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-methyl-2-[[2-(3-methylbutanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid with MolForge

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Related Compounds

2-(3-methylbutanoylamino)-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 46113593
2-[[2-(cyclopropanecarbonylamino)-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 82033266
3-methyl-2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 84555879
2-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 43170831
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 43140266
(2S)-3-methyl-2-[[2-(2-methylphenyl)-1,3-thiazole-4-carbonyl]amino]butanoic acid
CID 119360719
(2S)-2-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-amino-4-oxobutanoic acid
CID 63715392
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylbutanoylamino)-1,3-thiazole-4-carboxamide
CID 46172461
(2R)-3-methyl-2-[(2-pyrazin-2-yl-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 119369567
4-methyl-2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199945
2-acetamido-N-(1-hydroxy-4-methylpentan-2-yl)-1,3-thiazole-4-carboxamide
CID 61247496
2-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-hydroxybutanoic acid
CID 61243283

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2-(3-methylbutanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2-(3-methylbutanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid (CID 82033281) is 3-methyl-2-[[2-(3-methylbutanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2-(3-methylbutanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2-(3-methylbutanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid is CC(C)CC(=O)Nc1nc(C(=O)NC(C(=O)O)C(C)C)cs1.
What is the InChIKey of 3-methyl-2-[[2-(3-methylbutanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The InChIKey is QPZSRFXLYPBRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-7(2)5-10(18)16-14-15-9(6-22-14)12(19)17-11(8(3)4)13(20)21/h6-8,11H,5H2,1-4H3,(H,17,19)(H,20,21)(H,15,16,18).
What are the key properties of 3-methyl-2-[[2-(3-methylbutanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
3-methyl-2-[[2-(3-methylbutanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid has a molecular weight of 327.41 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2-(3-methylbutanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 82033281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).