(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,8-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

C20H23N7O6 — CID 135612787

About (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,8-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,8-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (PubChem CID 135612787) has the molecular formula C20H23N7O6 and a molecular weight of 457.45 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,8-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,8-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
• PubChem CID: 135612787
• Molecular Formula: C20H23N7O6
• Molecular Weight: 457.45 g/mol
• Exact Mass: 457.17
• IUPAC Name: (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,8-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
• SMILES: CN1C(CNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)=CNc2nc(N)[nH]c(=O)c21
• InChI: InChI=1S/C20H23N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,9,13,22H,6-8H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t13-/m0/s1
• InChIKey: VWNDXSYYCICZGD-ZDUSSCGKSA-N
• XLogP: 0.22
• TPSA: 202.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.45
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,8-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,8-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid (CID 135612787) is (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,8-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,8-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,8-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is CN1C(CNc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)=CNc2nc(N)[nH]c(=O)c21.

What is the InChIKey of (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,8-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

The InChIKey is VWNDXSYYCICZGD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,9,13,22H,6-8H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t13-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,8-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid?

(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,8-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 457.45 g/mol, XLogP of 0.22, 9 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,8-dihydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 135612787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).