2-[(2-aminoacetyl)amino]-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid

C30H28F3N5O5 — CID 66824159

About 2-[(2-aminoacetyl)amino]-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid

2-[(2-aminoacetyl)amino]-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 66824159) has the molecular formula C30H28F3N5O5 and a molecular weight of 595.58 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)amino]-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2-aminoacetyl)amino]-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
• PubChem CID: 66824159
• Molecular Formula: C30H28F3N5O5
• Molecular Weight: 595.58 g/mol
• Exact Mass: 595.20
• IUPAC Name: 2-[(2-aminoacetyl)amino]-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid
• SMILES: COc1cccc(-c2ccc([C@@H](Oc3cc(-c4ccc(CC(NC(=O)CN)C(=O)O)cc4)nc(N)n3)C(F)(F)F)cc2)c1
• InChI: InChI=1S/C30H28F3N5O5/c1-42-22-4-2-3-21(14-22)18-9-11-20(12-10-18)27(30(31,32)33)43-26-15-23(37-29(35)38-26)19-7-5-17(6-8-19)13-24(28(40)41)36-25(39)16-34/h2-12,14-15,24,27H,13,16,34H2,1H3,(H,36,39)(H,40,41)(H2,35,37,38)/t24?,27-/m1/s1
• InChIKey: LBCMXUIWSZQSQN-LFHRXCRSSA-N
• XLogP: 4.15
• TPSA: 162.68 Ų
• H-Bond Donors: 4
• 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	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminoacetyl)amino]-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

The IUPAC name of 2-[(2-aminoacetyl)amino]-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 66824159) is 2-[(2-aminoacetyl)amino]-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

What is the SMILES notation for 2-[(2-aminoacetyl)amino]-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

The canonical SMILES for 2-[(2-aminoacetyl)amino]-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is COc1cccc(-c2ccc([C@@H](Oc3cc(-c4ccc(CC(NC(=O)CN)C(=O)O)cc4)nc(N)n3)C(F)(F)F)cc2)c1.

What is the InChIKey of 2-[(2-aminoacetyl)amino]-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

The InChIKey is LBCMXUIWSZQSQN-LFHRXCRSSA-N. The full InChI is InChI=1S/C30H28F3N5O5/c1-42-22-4-2-3-21(14-22)18-9-11-20(12-10-18)27(30(31,32)33)43-26-15-23(37-29(35)38-26)19-7-5-17(6-8-19)13-24(28(40)41)36-25(39)16-34/h2-12,14-15,24,27H,13,16,34H2,1H3,(H,36,39)(H,40,41)(H2,35,37,38)/t24?,27-/m1/s1.

What are the key properties of 2-[(2-aminoacetyl)amino]-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

2-[(2-aminoacetyl)amino]-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 595.58 g/mol, XLogP of 4.15, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-aminoacetyl)amino]-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 66824159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).