(2S,3S)-3-methyl-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid

C18H28N4O5 — CID 136990426

About (2S,3S)-3-methyl-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid

(2S,3S)-3-methyl-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid (PubChem CID 136990426) has the molecular formula C18H28N4O5 and a molecular weight of 380.45 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-methyl-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid
• PubChem CID: 136990426
• Molecular Formula: C18H28N4O5
• Molecular Weight: 380.45 g/mol
• Exact Mass: 380.21
• IUPAC Name: (2S,3S)-3-methyl-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O)C(=O)O
• InChI: InChI=1S/C18H28N4O5/c1-4-11(2)15(17(25)26)20-14(23)6-5-13-12(3)19-18(21-16(13)24)22-7-9-27-10-8-22/h11,15H,4-10H2,1-3H3,(H,20,23)(H,25,26)(H,19,21,24)/t11-,15-/m0/s1
• InChIKey: XTNAHYISDZHCFI-NHYWBVRUSA-N
• XLogP: 0.46
• TPSA: 124.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.45
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid?

The IUPAC name of (2S,3S)-3-methyl-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid (CID 136990426) is (2S,3S)-3-methyl-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid.

What is the SMILES notation for (2S,3S)-3-methyl-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid?

The canonical SMILES for (2S,3S)-3-methyl-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O)C(=O)O.

What is the InChIKey of (2S,3S)-3-methyl-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid?

The InChIKey is XTNAHYISDZHCFI-NHYWBVRUSA-N. The full InChI is InChI=1S/C18H28N4O5/c1-4-11(2)15(17(25)26)20-14(23)6-5-13-12(3)19-18(21-16(13)24)22-7-9-27-10-8-22/h11,15H,4-10H2,1-3H3,(H,20,23)(H,25,26)(H,19,21,24)/t11-,15-/m0/s1.

What are the key properties of (2S,3S)-3-methyl-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid?

(2S,3S)-3-methyl-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid has a molecular weight of 380.45 g/mol, XLogP of 0.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-methyl-2-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 136990426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).