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

C16H17N3O4S — CID 119222856

IUPAC3-[[4-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid
SMILESCc1nc(C)c(C(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)s1
InChIInChI=1S/C16H17N3O4S/c1-9-14(24-10(2)18-9)16(23)19-12-5-3-11(4-6-12)15(22)17-8-7-13(20)21/h3-6H,7-8H2,1-2H3,(H,17,22)(H,19,23)(H,20,21)
InChIKeyRYVRSEWNAREGQD-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.22
Rot. Bonds6

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

3-[[4-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid (PubChem CID 119222856) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-[[4-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid
PubChem CID119222856
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name3-[[4-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid
SMILESCc1nc(C)c(C(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)s1
InChIInChI=1S/C16H17N3O4S/c1-9-14(24-10(2)18-9)16(23)19-12-5-3-11(4-6-12)15(22)17-8-7-13(20)21/h3-6H,7-8H2,1-2H3,(H,17,22)(H,19,23)(H,20,21)
InChIKeyRYVRSEWNAREGQD-UHFFFAOYSA-N
XLogP2.22
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid
CID 119222870
3-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 43240530
2,4-dimethyl-N-[4-(methylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 112758653
4-methyl-2-phenyl-N-[4-(propylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 55892921
2-[5-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-2-pyridinyl]acetic acid
CID 107338523
3-[[4-(methylamino)benzoyl]amino]propanoic acid
CID 119092205
2-bromo-5-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 115295780
N-[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 121062420
3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid
CID 169356062
N-(4-bromo-3-chlorophenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 103824607
2,4-dimethyl-N-[4-(2-methylphenyl)phenyl]-1,3-thiazole-5-carboxamide
CID 70340712
3-[[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]benzoyl]amino]propanoic acid
CID 108807821

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid (CID 119222856) is 3-[[4-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid is Cc1nc(C)c(C(=O)Nc2ccc(C(=O)NCCC(=O)O)cc2)s1.
What is the InChIKey of 3-[[4-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid?
The InChIKey is RYVRSEWNAREGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-9-14(24-10(2)18-9)16(23)19-12-5-3-11(4-6-12)15(22)17-8-7-13(20)21/h3-6H,7-8H2,1-2H3,(H,17,22)(H,19,23)(H,20,21).
What are the key properties of 3-[[4-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid?
3-[[4-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid has a molecular weight of 347.40 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 119222856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).