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

C17H19N3O4S — CID 84555961

IUPAC2-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)c1csc(NC(=O)CCc2ccccc2)n1)C(=O)O
InChIInChI=1S/C17H19N3O4S/c1-2-12(16(23)24)18-15(22)13-10-25-17(19-13)20-14(21)9-8-11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3,(H,18,22)(H,23,24)(H,19,20,21)
InChIKeyBKJYRDFBHVMESI-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.31
Rot. Bonds8

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

2-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid (PubChem CID 84555961) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid
PubChem CID84555961
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name2-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid
SMILESCCC(NC(=O)c1csc(NC(=O)CCc2ccccc2)n1)C(=O)O
InChIInChI=1S/C17H19N3O4S/c1-2-12(16(23)24)18-15(22)13-10-25-17(19-13)20-14(21)9-8-11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3,(H,18,22)(H,23,24)(H,19,20,21)
InChIKeyBKJYRDFBHVMESI-UHFFFAOYSA-N
XLogP2.31
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-methyl-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
CID 16915593
3-methyl-2-[[2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 84555879
N-(3-carbamoyl-5-methylthiophen-2-yl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
CID 84560154
3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 840341
ethyl 4-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]benzoate
CID 84550864
3-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]-propylamino]propanoic acid
CID 84555488
N-(5-chloro-2-pyridinyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
CID 84551045
N-[4-[1-(methylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 64557853
2-[(2-phenylacetyl)amino]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 84555769
2-(3-phenylpropanoylamino)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 84551102
N-(2-methyl-3-nitrophenyl)-2-(3-phenylpropanoylamino)-1,3-thiazole-4-carboxamide
CID 84551093
2-benzamido-N-ethyl-1,3-thiazole-4-carboxamide
CID 16914905

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid (CID 84555961) is 2-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid is CCC(NC(=O)c1csc(NC(=O)CCc2ccccc2)n1)C(=O)O.
What is the InChIKey of 2-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
The InChIKey is BKJYRDFBHVMESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-2-12(16(23)24)18-15(22)13-10-25-17(19-13)20-14(21)9-8-11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3,(H,18,22)(H,23,24)(H,19,20,21).
What are the key properties of 2-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid?
2-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid has a molecular weight of 361.42 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 84555961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).