(2S)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(prop-2-enylcarbamoylamino)propanoic acid

C20H28N6O6 — CID 10288314

About (2S)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(prop-2-enylcarbamoylamino)propanoic acid

(2S)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(prop-2-enylcarbamoylamino)propanoic acid (PubChem CID 10288314) has the molecular formula C20H28N6O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is (2S)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(prop-2-enylcarbamoylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(prop-2-enylcarbamoylamino)propanoic acid
• PubChem CID: 10288314
• Molecular Formula: C20H28N6O6
• Molecular Weight: 448.48 g/mol
• Exact Mass: 448.21
• IUPAC Name: (2S)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(prop-2-enylcarbamoylamino)propanoic acid
• SMILES: C=CCNC(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1O)C(=O)O
• InChI: InChI=1S/C20H28N6O6/c1-2-6-24-20(31)26-15(18(29)30)12-25-17(28)14-5-4-13(11-16(14)27)32-10-9-23-19-21-7-3-8-22-19/h2,4-5,11,15,27H,1,3,6-10,12H2,(H,25,28)(H,29,30)(H2,21,22,23)(H2,24,26,31)/t15-/m0/s1
• InChIKey: VKXLKUKOEGRRFI-HNNXBMFYSA-N
• XLogP: -0.62
• TPSA: 173.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.48
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(prop-2-enylcarbamoylamino)propanoic acid?

The IUPAC name of (2S)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(prop-2-enylcarbamoylamino)propanoic acid (CID 10288314) is (2S)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(prop-2-enylcarbamoylamino)propanoic acid.

What is the SMILES notation for (2S)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(prop-2-enylcarbamoylamino)propanoic acid?

The canonical SMILES for (2S)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(prop-2-enylcarbamoylamino)propanoic acid is C=CCNC(=O)N[C@@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1O)C(=O)O.

What is the InChIKey of (2S)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(prop-2-enylcarbamoylamino)propanoic acid?

The InChIKey is VKXLKUKOEGRRFI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N6O6/c1-2-6-24-20(31)26-15(18(29)30)12-25-17(28)14-5-4-13(11-16(14)27)32-10-9-23-19-21-7-3-8-22-19/h2,4-5,11,15,27H,1,3,6-10,12H2,(H,25,28)(H,29,30)(H2,21,22,23)(H2,24,26,31)/t15-/m0/s1.

What are the key properties of (2S)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(prop-2-enylcarbamoylamino)propanoic acid?

(2S)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(prop-2-enylcarbamoylamino)propanoic acid has a molecular weight of 448.48 g/mol, XLogP of -0.62, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]-2-(prop-2-enylcarbamoylamino)propanoic acid is sourced from PubChem (CID 10288314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).