(2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-carbamoylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid

C28H24F3N5O4 — CID 23633974

About (2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-carbamoylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-carbamoylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 23633974) has the molecular formula C28H24F3N5O4 and a molecular weight of 551.53 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-carbamoylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-carbamoylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
• PubChem CID: 23633974
• Molecular Formula: C28H24F3N5O4
• Molecular Weight: 551.53 g/mol
• Exact Mass: 551.18
• IUPAC Name: (2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-carbamoylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
• SMILES: NC(=O)c1cccc(-c2ccccc2C(Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)c1
• InChI: InChI=1S/C28H24F3N5O4/c29-28(30,31)24(20-7-2-1-6-19(20)17-4-3-5-18(13-17)25(33)37)40-23-14-22(35-27(34)36-23)16-10-8-15(9-11-16)12-21(32)26(38)39/h1-11,13-14,21,24H,12,32H2,(H2,33,37)(H,38,39)(H2,34,35,36)/t21-,24?/m0/s1
• InChIKey: RCDAGYQRIASWGF-XEGCMXMBSA-N
• XLogP: 4.13
• TPSA: 167.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.53
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-carbamoylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 23633974) is (2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-carbamoylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-carbamoylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid is NC(=O)c1cccc(-c2ccccc2C(Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)c1.

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

The InChIKey is RCDAGYQRIASWGF-XEGCMXMBSA-N. The full InChI is InChI=1S/C28H24F3N5O4/c29-28(30,31)24(20-7-2-1-6-19(20)17-4-3-5-18(13-17)25(33)37)40-23-14-22(35-27(34)36-23)16-10-8-15(9-11-16)12-21(32)26(38)39/h1-11,13-14,21,24H,12,32H2,(H2,33,37)(H,38,39)(H2,34,35,36)/t21-,24?/m0/s1.

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

(2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-carbamoylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 551.53 g/mol, XLogP of 4.13, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[2-amino-6-[1-[2-(3-carbamoylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 23633974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).