(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-methyl-2-(1-phosphonoethylamino)pentanoyl]amino]propanoyl]amino]propanoic acid

C21H34N3O8P — CID 70071262

About (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-methyl-2-(1-phosphonoethylamino)pentanoyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-methyl-2-(1-phosphonoethylamino)pentanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 70071262) has the molecular formula C21H34N3O8P and a molecular weight of 487.49 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-methyl-2-(1-phosphonoethylamino)pentanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-methyl-2-(1-phosphonoethylamino)pentanoyl]amino]propanoyl]amino]propanoic acid
• PubChem CID: 70071262
• Molecular Formula: C21H34N3O8P
• Molecular Weight: 487.49 g/mol
• Exact Mass: 487.21
• IUPAC Name: (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-methyl-2-(1-phosphonoethylamino)pentanoyl]amino]propanoyl]amino]propanoic acid
• SMILES: COc1ccc(C[C@H](NC(=O)[C@H](CC(C)C)NC(C)P(=O)(O)O)C(=O)N[C@@H](C)C(=O)O)cc1
• InChI: InChI=1S/C21H34N3O8P/c1-12(2)10-17(23-14(4)33(29,30)31)20(26)24-18(19(25)22-13(3)21(27)28)11-15-6-8-16(32-5)9-7-15/h6-9,12-14,17-18,23H,10-11H2,1-5H3,(H,22,25)(H,24,26)(H,27,28)(H2,29,30,31)/t13-,14?,17-,18-/m0/s1
• InChIKey: SKNWKXHZJYCWKI-DMPXHAENSA-N
• XLogP: 0.84
• TPSA: 174.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.49
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-methyl-2-(1-phosphonoethylamino)pentanoyl]amino]propanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-methyl-2-(1-phosphonoethylamino)pentanoyl]amino]propanoyl]amino]propanoic acid (CID 70071262) is (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-methyl-2-(1-phosphonoethylamino)pentanoyl]amino]propanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-methyl-2-(1-phosphonoethylamino)pentanoyl]amino]propanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-methyl-2-(1-phosphonoethylamino)pentanoyl]amino]propanoyl]amino]propanoic acid is COc1ccc(C[C@H](NC(=O)[C@H](CC(C)C)NC(C)P(=O)(O)O)C(=O)N[C@@H](C)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-methyl-2-(1-phosphonoethylamino)pentanoyl]amino]propanoyl]amino]propanoic acid?

The InChIKey is SKNWKXHZJYCWKI-DMPXHAENSA-N. The full InChI is InChI=1S/C21H34N3O8P/c1-12(2)10-17(23-14(4)33(29,30)31)20(26)24-18(19(25)22-13(3)21(27)28)11-15-6-8-16(32-5)9-7-15/h6-9,12-14,17-18,23H,10-11H2,1-5H3,(H,22,25)(H,24,26)(H,27,28)(H2,29,30,31)/t13-,14?,17-,18-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-methyl-2-(1-phosphonoethylamino)pentanoyl]amino]propanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-methyl-2-(1-phosphonoethylamino)pentanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 487.49 g/mol, XLogP of 0.84, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-methyl-2-(1-phosphonoethylamino)pentanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 70071262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).