(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylcarbamoyl]oxypropanoic acid

C18H29N5O8 — CID 90677922

About (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylcarbamoyl]oxypropanoic acid

(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylcarbamoyl]oxypropanoic acid (PubChem CID 90677922) has the molecular formula C18H29N5O8 and a molecular weight of 443.46 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylcarbamoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylcarbamoyl]oxypropanoic acid
• PubChem CID: 90677922
• Molecular Formula: C18H29N5O8
• Molecular Weight: 443.46 g/mol
• Exact Mass: 443.20
• IUPAC Name: (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylcarbamoyl]oxypropanoic acid
• SMILES: CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)O[C@@H](C)C(=O)O
• InChI: InChI=1S/C18H29N5O8/c1-9(19-12(4)24)14(25)20-10(2)16(27)23-8-6-7-13(23)15(26)21-22(5)18(30)31-11(3)17(28)29/h9-11,13H,6-8H2,1-5H3,(H,19,24)(H,20,25)(H,21,26)(H,28,29)/t9-,10-,11-,13-/m0/s1
• InChIKey: AAQZGODLEVYDOJ-ZPFDUUQYSA-N
• XLogP: -1.42
• TPSA: 174.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.46
LogP ≤ 5	-1.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylcarbamoyl]oxypropanoic acid?

The IUPAC name of (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylcarbamoyl]oxypropanoic acid (CID 90677922) is (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylcarbamoyl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylcarbamoyl]oxypropanoic acid?

The canonical SMILES for (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylcarbamoyl]oxypropanoic acid is CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NN(C)C(=O)O[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylcarbamoyl]oxypropanoic acid?

The InChIKey is AAQZGODLEVYDOJ-ZPFDUUQYSA-N. The full InChI is InChI=1S/C18H29N5O8/c1-9(19-12(4)24)14(25)20-10(2)16(27)23-8-6-7-13(23)15(26)21-22(5)18(30)31-11(3)17(28)29/h9-11,13H,6-8H2,1-5H3,(H,19,24)(H,20,25)(H,21,26)(H,28,29)/t9-,10-,11-,13-/m0/s1.

What are the key properties of (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylcarbamoyl]oxypropanoic acid?

(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylcarbamoyl]oxypropanoic acid has a molecular weight of 443.46 g/mol, XLogP of -1.42, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-methylcarbamoyl]oxypropanoic acid is sourced from PubChem (CID 90677922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).