(2R)-2-methyl-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid

C17H24N4O4 — CID 59042636

About (2R)-2-methyl-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid

(2R)-2-methyl-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid (PubChem CID 59042636) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is (2R)-2-methyl-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-methyl-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
• PubChem CID: 59042636
• Molecular Formula: C17H24N4O4
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.18
• IUPAC Name: (2R)-2-methyl-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
• SMILES: C[C@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O
• InChI: InChI=1S/C17H24N4O4/c1-12(16(23)24)11-21-15(22)13-3-5-14(6-4-13)25-10-9-20-17-18-7-2-8-19-17/h3-6,12H,2,7-11H2,1H3,(H,21,22)(H,23,24)(H2,18,19,20)/t12-/m1/s1
• InChIKey: ZLZVTXNYTYOBRV-GFCCVEGCSA-N
• XLogP: 0.45
• TPSA: 112.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.40
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-methyl-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid (CID 59042636) is (2R)-2-methyl-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid.

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

The canonical SMILES for (2R)-2-methyl-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid is C[C@H](CNC(=O)c1ccc(OCCNC2=NCCCN2)cc1)C(=O)O.

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

The InChIKey is ZLZVTXNYTYOBRV-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-12(16(23)24)11-21-15(22)13-3-5-14(6-4-13)25-10-9-20-17-18-7-2-8-19-17/h3-6,12H,2,7-11H2,1H3,(H,21,22)(H,23,24)(H2,18,19,20)/t12-/m1/s1.

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

(2R)-2-methyl-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid has a molecular weight of 348.40 g/mol, XLogP of 0.45, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-methyl-3-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59042636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).