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

C17H19N3O4S — CID 119222870

IUPAC3-[[4-[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid
SMILESCCc1nc(C)c(C(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)s1
InChIInChI=1S/C17H19N3O4S/c1-3-13-19-10(2)15(25-13)17(24)20-12-6-4-11(5-7-12)16(23)18-9-8-14(21)22/h4-7H,3,8-9H2,1-2H3,(H,18,23)(H,20,24)(H,21,22)
InChIKeyGMKUIKDAKDDIFM-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.47
Rot. Bonds7

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

3-[[4-[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid (PubChem CID 119222870) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 3-[[4-[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid
PubChem CID119222870
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name3-[[4-[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid
SMILESCCc1nc(C)c(C(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)s1
InChIInChI=1S/C17H19N3O4S/c1-3-13-19-10(2)15(25-13)17(24)20-12-6-4-11(5-7-12)16(23)18-9-8-14(21)22/h4-7H,3,8-9H2,1-2H3,(H,18,23)(H,20,24)(H,21,22)
InChIKeyGMKUIKDAKDDIFM-UHFFFAOYSA-N
XLogP2.47
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid
CID 119222856
2-ethyl-N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 49328580
4-methyl-2-phenyl-N-[4-(propylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 55892921
2-ethyl-4-methyl-N-[3-(phenylcarbamoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 49321700
3-[[4-[(5-ethyl-4-methylfuran-2-carbonyl)amino]benzoyl]amino]propanoic acid
CID 120523094
2-[(dimethylamino)methyl]-N-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 110387274
3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 43240530
3-[[4-(methylamino)benzoyl]amino]propanoic acid
CID 119092205
N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 121062420
2-benzyl-4-methyl-N-[4-(propanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 55788388
2,4-dimethyl-N-[4-(methylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 112758653
4-[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylpentanoic acid
CID 119203715

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid (CID 119222870) is 3-[[4-[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid is CCc1nc(C)c(C(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)s1.
What is the InChIKey of 3-[[4-[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid?
The InChIKey is GMKUIKDAKDDIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-3-13-19-10(2)15(25-13)17(24)20-12-6-4-11(5-7-12)16(23)18-9-8-14(21)22/h4-7H,3,8-9H2,1-2H3,(H,18,23)(H,20,24)(H,21,22).
What are the key properties of 3-[[4-[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid?
3-[[4-[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid has a molecular weight of 361.42 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 119222870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).