2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[3-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoic acid

C25H24FN5O6S — CID 90843837

About 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[3-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoic acid

2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[3-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoic acid (PubChem CID 90843837) has the molecular formula C25H24FN5O6S and a molecular weight of 541.56 g/mol. Its IUPAC name is 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[3-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[3-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoic acid
• PubChem CID: 90843837
• Molecular Formula: C25H24FN5O6S
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.14
• IUPAC Name: 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[3-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoic acid
• SMILES: NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(Oc2ccc(Cc3sc(=O)[nH]c3O)cc2)c(F)c1)C(=O)O
• InChI: InChI=1S/C25H24FN5O6S/c26-17-7-14(8-19(24(34)35)30-22(32)18(27)10-15-11-28-12-29-15)3-6-20(17)37-16-4-1-13(2-5-16)9-21-23(33)31-25(36)38-21/h1-7,11-12,18-19,33H,8-10,27H2,(H,28,29)(H,30,32)(H,31,36)(H,34,35)
• InChIKey: IFEKYHIURDBQMH-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 183.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[3-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoic acid?

The IUPAC name of 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[3-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoic acid (CID 90843837) is 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[3-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[3-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[3-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoic acid is NC(Cc1cnc[nH]1)C(=O)NC(Cc1ccc(Oc2ccc(Cc3sc(=O)[nH]c3O)cc2)c(F)c1)C(=O)O.

What is the InChIKey of 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[3-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoic acid?

The InChIKey is IFEKYHIURDBQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O6S/c26-17-7-14(8-19(24(34)35)30-22(32)18(27)10-15-11-28-12-29-15)3-6-20(17)37-16-4-1-13(2-5-16)9-21-23(33)31-25(36)38-21/h1-7,11-12,18-19,33H,8-10,27H2,(H,28,29)(H,30,32)(H,31,36)(H,34,35).

What are the key properties of 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[3-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoic acid?

2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[3-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoic acid has a molecular weight of 541.56 g/mol, XLogP of 2.07, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[3-fluoro-4-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 90843837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).