(2S)-2-hydroxy-4-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]butanoic acid

C11H13N5O4 — CID 107834119

About (2S)-2-hydroxy-4-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]butanoic acid

(2S)-2-hydroxy-4-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]butanoic acid (PubChem CID 107834119) has the molecular formula C11H13N5O4 and a molecular weight of 279.26 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-hydroxy-4-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]butanoic acid
• PubChem CID: 107834119
• Molecular Formula: C11H13N5O4
• Molecular Weight: 279.26 g/mol
• Exact Mass: 279.10
• IUPAC Name: (2S)-2-hydroxy-4-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]butanoic acid
• SMILES: Cc1c(C(=O)NCC[C@H](O)C(=O)O)cnc2ncnn12
• InChI: InChI=1S/C11H13N5O4/c1-6-7(4-13-11-14-5-15-16(6)11)9(18)12-3-2-8(17)10(19)20/h4-5,8,17H,2-3H2,1H3,(H,12,18)(H,19,20)/t8-/m0/s1
• InChIKey: YIAFFHASKWLEQJ-QMMMGPOBSA-N
• XLogP: -1.00
• TPSA: 129.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	279.26
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]butanoic acid?

The IUPAC name of (2S)-2-hydroxy-4-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]butanoic acid (CID 107834119) is (2S)-2-hydroxy-4-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]butanoic acid.

What is the SMILES notation for (2S)-2-hydroxy-4-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]butanoic acid?

The canonical SMILES for (2S)-2-hydroxy-4-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]butanoic acid is Cc1c(C(=O)NCC[C@H](O)C(=O)O)cnc2ncnn12.

What is the InChIKey of (2S)-2-hydroxy-4-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]butanoic acid?

The InChIKey is YIAFFHASKWLEQJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13N5O4/c1-6-7(4-13-11-14-5-15-16(6)11)9(18)12-3-2-8(17)10(19)20/h4-5,8,17H,2-3H2,1H3,(H,12,18)(H,19,20)/t8-/m0/s1.

What are the key properties of (2S)-2-hydroxy-4-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]butanoic acid?

(2S)-2-hydroxy-4-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]butanoic acid has a molecular weight of 279.26 g/mol, XLogP of -1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-hydroxy-4-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)amino]butanoic acid is sourced from PubChem (CID 107834119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).