(2S)-3,3-dimethyl-2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]butanoic acid

C14H17N3O4 — CID 61144104

About (2S)-3,3-dimethyl-2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]butanoic acid

(2S)-3,3-dimethyl-2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]butanoic acid (PubChem CID 61144104) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-3,3-dimethyl-2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]butanoic acid
• PubChem CID: 61144104
• Molecular Formula: C14H17N3O4
• Molecular Weight: 291.31 g/mol
• Exact Mass: 291.12
• IUPAC Name: (2S)-3,3-dimethyl-2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]butanoic acid
• SMILES: Cc1noc2ncc(C(=O)N[C@H](C(=O)O)C(C)(C)C)cc12
• InChI: InChI=1S/C14H17N3O4/c1-7-9-5-8(6-15-12(9)21-17-7)11(18)16-10(13(19)20)14(2,3)4/h5-6,10H,1-4H3,(H,16,18)(H,19,20)/t10-/m1/s1
• InChIKey: XGWNVTOVZHLLNV-SNVBAGLBSA-N
• XLogP: 1.76
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	291.31
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]butanoic acid?

The IUPAC name of (2S)-3,3-dimethyl-2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]butanoic acid (CID 61144104) is (2S)-3,3-dimethyl-2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]butanoic acid.

What is the SMILES notation for (2S)-3,3-dimethyl-2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]butanoic acid?

The canonical SMILES for (2S)-3,3-dimethyl-2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]butanoic acid is Cc1noc2ncc(C(=O)N[C@H](C(=O)O)C(C)(C)C)cc12.

What is the InChIKey of (2S)-3,3-dimethyl-2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]butanoic acid?

The InChIKey is XGWNVTOVZHLLNV-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-7-9-5-8(6-15-12(9)21-17-7)11(18)16-10(13(19)20)14(2,3)4/h5-6,10H,1-4H3,(H,16,18)(H,19,20)/t10-/m1/s1.

What are the key properties of (2S)-3,3-dimethyl-2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]butanoic acid?

(2S)-3,3-dimethyl-2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]butanoic acid has a molecular weight of 291.31 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3,3-dimethyl-2-[(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 61144104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).