(2S)-2-amino-3-[4-[2-[1-[2-amino-6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]phenyl]phenyl]propanoic acid

C30H28F3N5O5 — CID 25174707

About (2S)-2-amino-3-[4-[2-[1-[2-amino-6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]phenyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-[1-[2-amino-6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]phenyl]phenyl]propanoic acid (PubChem CID 25174707) has the molecular formula C30H28F3N5O5 and a molecular weight of 595.58 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-[1-[2-amino-6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[2-[1-[2-amino-6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]phenyl]phenyl]propanoic acid
• PubChem CID: 25174707
• Molecular Formula: C30H28F3N5O5
• Molecular Weight: 595.58 g/mol
• Exact Mass: 595.20
• IUPAC Name: (2S)-2-amino-3-[4-[2-[1-[2-amino-6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]phenyl]phenyl]propanoic acid
• SMILES: Nc1nc(OC(c2ccccc2-c2ccc(C[C@H](N)C(=O)O)cc2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
• InChI: InChI=1S/C30H28F3N5O5/c31-30(32,33)26(21-4-2-1-3-20(21)18-9-5-16(6-10-18)13-22(34)27(39)40)43-25-15-24(37-29(36)38-25)19-11-7-17(8-12-19)14-23(35)28(41)42/h1-12,15,22-23,26H,13-14,34-35H2,(H,39,40)(H,41,42)(H2,36,37,38)/t22-,23-,26?/m0/s1
• InChIKey: WEBLSEUNPBMROJ-XAWUTYGVSA-N
• XLogP: 3.98
• TPSA: 187.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.58
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-[1-[2-amino-6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]phenyl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[4-[2-[1-[2-amino-6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]phenyl]phenyl]propanoic acid (CID 25174707) is (2S)-2-amino-3-[4-[2-[1-[2-amino-6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]phenyl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[4-[2-[1-[2-amino-6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]phenyl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[4-[2-[1-[2-amino-6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]phenyl]phenyl]propanoic acid is Nc1nc(OC(c2ccccc2-c2ccc(C[C@H](N)C(=O)O)cc2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1.

What is the InChIKey of (2S)-2-amino-3-[4-[2-[1-[2-amino-6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]phenyl]phenyl]propanoic acid?

The InChIKey is WEBLSEUNPBMROJ-XAWUTYGVSA-N. The full InChI is InChI=1S/C30H28F3N5O5/c31-30(32,33)26(21-4-2-1-3-20(21)18-9-5-16(6-10-18)13-22(34)27(39)40)43-25-15-24(37-29(36)38-25)19-11-7-17(8-12-19)14-23(35)28(41)42/h1-12,15,22-23,26H,13-14,34-35H2,(H,39,40)(H,41,42)(H2,36,37,38)/t22-,23-,26?/m0/s1.

What are the key properties of (2S)-2-amino-3-[4-[2-[1-[2-amino-6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]phenyl]phenyl]propanoic acid?

(2S)-2-amino-3-[4-[2-[1-[2-amino-6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]phenyl]phenyl]propanoic acid has a molecular weight of 595.58 g/mol, XLogP of 3.98, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[2-[1-[2-amino-6-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 25174707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).