(2S)-3-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]propanoic acid

C19H17F3N8O5 — CID 166074890

About (2S)-3-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]propanoic acid

(2S)-3-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]propanoic acid (PubChem CID 166074890) has the molecular formula C19H17F3N8O5 and a molecular weight of 494.39 g/mol. Its IUPAC name is (2S)-3-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]propanoic acid
• PubChem CID: 166074890
• Molecular Formula: C19H17F3N8O5
• Molecular Weight: 494.39 g/mol
• Exact Mass: 494.13
• IUPAC Name: (2S)-3-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]propanoic acid
• SMILES: NC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)O
• InChI: InChI=1S/C19H17F3N8O5/c20-19(21,22)17(35)30(7-9-6-25-13-12(26-9)15(32)29-18(24)28-13)10-3-1-8(2-4-10)14(31)27-11(5-23)16(33)34/h1-4,6,11H,5,7,23H2,(H,27,31)(H,33,34)(H3,24,25,28,29,32)/t11-/m0/s1
• InChIKey: MGOJWLDPMJTRTF-NSHDSACASA-N
• XLogP: -0.47
• TPSA: 210.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.39
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]propanoic acid (CID 166074890) is (2S)-3-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]propanoic acid is NC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)O.

What is the InChIKey of (2S)-3-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]propanoic acid?

The InChIKey is MGOJWLDPMJTRTF-NSHDSACASA-N. The full InChI is InChI=1S/C19H17F3N8O5/c20-19(21,22)17(35)30(7-9-6-25-13-12(26-9)15(32)29-18(24)28-13)10-3-1-8(2-4-10)14(31)27-11(5-23)16(33)34/h1-4,6,11H,5,7,23H2,(H,27,31)(H,33,34)(H3,24,25,28,29,32)/t11-/m0/s1.

What are the key properties of (2S)-3-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]propanoic acid?

(2S)-3-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]propanoic acid has a molecular weight of 494.39 g/mol, XLogP of -0.47, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 166074890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).