(2R)-3-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]butanoic acid

C18H22N4O4 — CID 136942120

About (2R)-3-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]butanoic acid

(2R)-3-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]butanoic acid (PubChem CID 136942120) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is (2R)-3-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]butanoic acid.

Molecular Properties

• Compound Name: (2R)-3-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
• PubChem CID: 136942120
• Molecular Formula: C18H22N4O4
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.16
• IUPAC Name: (2R)-3-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
• SMILES: Cc1nc(-c2cccnc2)[nH]c(=O)c1CCC(=O)N[C@@H](C(=O)O)C(C)C
• InChI: InChI=1S/C18H22N4O4/c1-10(2)15(18(25)26)21-14(23)7-6-13-11(3)20-16(22-17(13)24)12-5-4-8-19-9-12/h4-5,8-10,15H,6-7H2,1-3H3,(H,21,23)(H,25,26)(H,20,22,24)/t15-/m1/s1
• InChIKey: UXLLKMJOSAMWDB-OAHLLOKOSA-N
• XLogP: 1.30
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.40
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]butanoic acid?

The IUPAC name of (2R)-3-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]butanoic acid (CID 136942120) is (2R)-3-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]butanoic acid.

What is the SMILES notation for (2R)-3-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]butanoic acid?

The canonical SMILES for (2R)-3-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]butanoic acid is Cc1nc(-c2cccnc2)[nH]c(=O)c1CCC(=O)N[C@@H](C(=O)O)C(C)C.

What is the InChIKey of (2R)-3-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]butanoic acid?

The InChIKey is UXLLKMJOSAMWDB-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-10(2)15(18(25)26)21-14(23)7-6-13-11(3)20-16(22-17(13)24)12-5-4-8-19-9-12/h4-5,8-10,15H,6-7H2,1-3H3,(H,21,23)(H,25,26)(H,20,22,24)/t15-/m1/s1.

What are the key properties of (2R)-3-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]butanoic acid?

(2R)-3-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]butanoic acid has a molecular weight of 358.40 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-methyl-2-[3-(4-methyl-6-oxo-2-pyridin-3-yl-1H-pyrimidin-5-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 136942120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).