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

C15H16N2O3S — CID 120525121

IUPAC2-benzyl-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]propanoic acid
SMILESCc1nscc1C(=O)NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H16N2O3S/c1-10-13(9-21-17-10)14(18)16-8-12(15(19)20)7-11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyRUJIIURCKQYXMM-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.12
Rot. Bonds6

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

2-benzyl-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]propanoic acid (PubChem CID 120525121) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-benzyl-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]propanoic acid
PubChem CID120525121
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-benzyl-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]propanoic acid
SMILESCc1nscc1C(=O)NCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H16N2O3S/c1-10-13(9-21-17-10)14(18)16-8-12(15(19)20)7-11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyRUJIIURCKQYXMM-UHFFFAOYSA-N
XLogP2.12
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-3-[(4-methyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 119234033
2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid
CID 119233647
2-benzyl-3-[(5-methylthiophene-2-carbonyl)amino]propanoic acid
CID 75495598
2-benzyl-3-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 120525159
2-benzyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 119233638
2-benzyl-3-[(3-methyl-1,2-oxazole-5-carbonyl)amino]propanoic acid
CID 119233563
2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243155
2-benzyl-3-[[2-(4-methylphenyl)acetyl]amino]propanoic acid
CID 119234039
2-benzyl-3-[(2-propan-2-ylsulfonylbenzoyl)amino]propanoic acid
CID 119233678
2-benzyl-3-[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]propanoic acid
CID 120525091
2-benzyl-3-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]propanoic acid
CID 120525129
2-benzyl-3-[[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 119233508

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]propanoic acid (CID 120525121) is 2-benzyl-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]propanoic acid is Cc1nscc1C(=O)NCC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]propanoic acid?
The InChIKey is RUJIIURCKQYXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10-13(9-21-17-10)14(18)16-8-12(15(19)20)7-11-5-3-2-4-6-11/h2-6,9,12H,7-8H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-benzyl-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]propanoic acid?
2-benzyl-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]propanoic acid has a molecular weight of 304.37 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(3-methyl-1,2-thiazole-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 120525121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).