2-[(3-fluorophenyl)methyl]-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid

C23H25FN2O3S — CID 166023426

IUPAC2-[(3-fluorophenyl)methyl]-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCOc1cccc(-c2nc(NCC(Cc3cccc(F)c3)C(=O)O)sc2C(C)C)c1
InChIInChI=1S/C23H25FN2O3S/c1-14(2)21-20(16-7-5-9-19(12-16)29-3)26-23(30-21)25-13-17(22(27)28)10-15-6-4-8-18(24)11-15/h4-9,11-12,14,17H,10,13H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyNBFDWAARZUBZPF-UHFFFAOYSA-N
MW428.53 g/mol
LogP5.44
Rot. Bonds9

About 2-[(3-fluorophenyl)methyl]-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid

2-[(3-fluorophenyl)methyl]-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 166023426) has the molecular formula C23H25FN2O3S and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID166023426
Molecular FormulaC23H25FN2O3S
Molecular Weight428.53 g/mol
Exact Mass428.16
IUPAC Name2-[(3-fluorophenyl)methyl]-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid
SMILESCOc1cccc(-c2nc(NCC(Cc3cccc(F)c3)C(=O)O)sc2C(C)C)c1
InChIInChI=1S/C23H25FN2O3S/c1-14(2)21-20(16-7-5-9-19(12-16)29-3)26-23(30-21)25-13-17(22(27)28)10-15-6-4-8-18(24)11-15/h4-9,11-12,14,17H,10,13H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyNBFDWAARZUBZPF-UHFFFAOYSA-N
XLogP5.44
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid (CID 166023426) is 2-[(3-fluorophenyl)methyl]-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid is COc1cccc(-c2nc(NCC(Cc3cccc(F)c3)C(=O)O)sc2C(C)C)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is NBFDWAARZUBZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3S/c1-14(2)21-20(16-7-5-9-19(12-16)29-3)26-23(30-21)25-13-17(22(27)28)10-15-6-4-8-18(24)11-15/h4-9,11-12,14,17H,10,13H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 2-[(3-fluorophenyl)methyl]-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid?
2-[(3-fluorophenyl)methyl]-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 428.53 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-3-[[4-(3-methoxyphenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 166023426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).