3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid

C16H18FN3O3S — CID 122074680

IUPAC3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid
SMILESCc1ccc(Cc2cnc(NC(=O)N(C)CCC(=O)O)s2)cc1F
InChIInChI=1S/C16H18FN3O3S/c1-10-3-4-11(8-13(10)17)7-12-9-18-15(24-12)19-16(23)20(2)6-5-14(21)22/h3-4,8-9H,5-7H2,1-2H3,(H,21,22)(H,18,19,23)
InChIKeyPBJCXNHSZNYUSH-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.12
Rot. Bonds6

About 3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid

3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid (PubChem CID 122074680) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid
PubChem CID122074680
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC Name3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid
SMILESCc1ccc(Cc2cnc(NC(=O)N(C)CCC(=O)O)s2)cc1F
InChIInChI=1S/C16H18FN3O3S/c1-10-3-4-11(8-13(10)17)7-12-9-18-15(24-12)19-16(23)20(2)6-5-14(21)22/h3-4,8-9H,5-7H2,1-2H3,(H,21,22)(H,18,19,23)
InChIKeyPBJCXNHSZNYUSH-UHFFFAOYSA-N
XLogP3.12
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122074678
3-[[5-[(2-fluorophenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid
CID 122093542
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-methylurea
CID 112825216
1-benzyl-3-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-1-(2-methoxyethyl)urea
CID 112825213
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyridin-4-ylpropanamide
CID 60509519
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 119286816
3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122074677
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-methyl-5-(methylsulfamoyl)benzamide
CID 37149211
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide
CID 39173185
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]morpholine-4-carboxamide
CID 56812814
3-cyclopropyl-N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 56531821
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 47026420

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid (CID 122074680) is 3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid is Cc1ccc(Cc2cnc(NC(=O)N(C)CCC(=O)O)s2)cc1F.
What is the InChIKey of 3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid?
The InChIKey is PBJCXNHSZNYUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-10-3-4-11(8-13(10)17)7-12-9-18-15(24-12)19-16(23)20(2)6-5-14(21)22/h3-4,8-9H,5-7H2,1-2H3,(H,21,22)(H,18,19,23).
What are the key properties of 3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid?
3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid has a molecular weight of 351.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122074680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).