2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-methylpentanoic acid

C26H38N8O8 — CID 174215880

About 2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-methylpentanoic acid

2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-methylpentanoic acid (PubChem CID 174215880) has the molecular formula C26H38N8O8 and a molecular weight of 590.64 g/mol. Its IUPAC name is 2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-methylpentanoic acid
• PubChem CID: 174215880
• Molecular Formula: C26H38N8O8
• Molecular Weight: 590.64 g/mol
• Exact Mass: 590.28
• IUPAC Name: 2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-methylpentanoic acid
• SMILES: CC(C)CC(N)C(=O)O.CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C20H25N7O6.C6H13NO2/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;1-4(2)3-5(7)6(8)9/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);4-5H,3,7H2,1-2H3,(H,8,9)/t12-,13?;/m0./s1
• InChIKey: RCBRARQTWAIMAO-NQJMHYHOSA-N
• XLogP: 0.19
• TPSA: 266.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	590.64
LogP ≤ 5	0.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-methylpentanoic acid?

The IUPAC name of 2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-methylpentanoic acid (CID 174215880) is 2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-methylpentanoic acid.

What is the SMILES notation for 2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-methylpentanoic acid?

The canonical SMILES for 2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-methylpentanoic acid is CC(C)CC(N)C(=O)O.CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1.

What is the InChIKey of 2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-methylpentanoic acid?

The InChIKey is RCBRARQTWAIMAO-NQJMHYHOSA-N. The full InChI is InChI=1S/C20H25N7O6.C6H13NO2/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;1-4(2)3-5(7)6(8)9/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);4-5H,3,7H2,1-2H3,(H,8,9)/t12-,13?;/m0./s1.

What are the key properties of 2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-methylpentanoic acid?

2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-methylpentanoic acid has a molecular weight of 590.64 g/mol, XLogP of 0.19, 12 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(6S)-2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid;2-amino-4-methylpentanoic acid is sourced from PubChem (CID 174215880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).