3-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid

C11H15N3O4S — CID 82033235

IUPAC3-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESCC(C)C(=O)Nc1nc(C(=O)NCCC(=O)O)cs1
InChIInChI=1S/C11H15N3O4S/c1-6(2)9(17)14-11-13-7(5-19-11)10(18)12-4-3-8(15)16/h5-6H,3-4H2,1-2H3,(H,12,18)(H,15,16)(H,13,14,17)
InChIKeyKQRZZGIBKZDVBP-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.94
Rot. Bonds6

About 3-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid

3-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid (PubChem CID 82033235) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is 3-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid
PubChem CID82033235
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC Name3-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid
SMILESCC(C)C(=O)Nc1nc(C(=O)NCCC(=O)O)cs1
InChIInChI=1S/C11H15N3O4S/c1-6(2)9(17)14-11-13-7(5-19-11)10(18)12-4-3-8(15)16/h5-6H,3-4H2,1-2H3,(H,12,18)(H,15,16)(H,13,14,17)
InChIKeyKQRZZGIBKZDVBP-UHFFFAOYSA-N
XLogP0.94
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 39176012
3-[[2-(thiophene-2-carbonylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 39175981
4-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 39164401
5-[(2-acetamido-1,3-thiazole-4-carbonyl)amino]-4-methylpentanoic acid
CID 82009749
4-methyl-6-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 65199664
5-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199563
2-acetamido-N-(2-aminoethyl)-1,3-thiazole-4-carboxamide
CID 39162467
3-[[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 42813686
4-[(2-benzamido-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 39182218
7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid
CID 65199802
4-[2-[(2-methyl-1,3-thiazole-4-carbonyl)amino]ethyl]heptanoic acid
CID 65199713
N-(2-hydroxyethyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84555751

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid (CID 82033235) is 3-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid is CC(C)C(=O)Nc1nc(C(=O)NCCC(=O)O)cs1.
What is the InChIKey of 3-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
The InChIKey is KQRZZGIBKZDVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-6(2)9(17)14-11-13-7(5-19-11)10(18)12-4-3-8(15)16/h5-6H,3-4H2,1-2H3,(H,12,18)(H,15,16)(H,13,14,17).
What are the key properties of 3-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid?
3-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid has a molecular weight of 285.32 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 82033235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).