(2S)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C17H28N4O6 — CID 71351596

About (2S)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 71351596) has the molecular formula C17H28N4O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
• PubChem CID: 71351596
• Molecular Formula: C17H28N4O6
• Molecular Weight: 384.43 g/mol
• Exact Mass: 384.20
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)O
• InChI: InChI=1S/C17H28N4O6/c1-9(17(26)27)19-14(23)11-5-3-7-20(11)15(24)12-6-4-8-21(12)16(25)13(18)10(2)22/h9-13,22H,3-8,18H2,1-2H3,(H,19,23)(H,26,27)/t9-,10+,11-,12-,13-/m0/s1
• InChIKey: YEAKJNRVZKABDZ-PPCPHDFISA-N
• XLogP: -1.73
• TPSA: 153.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.43
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 71351596) is (2S)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

The InChIKey is YEAKJNRVZKABDZ-PPCPHDFISA-N. The full InChI is InChI=1S/C17H28N4O6/c1-9(17(26)27)19-14(23)11-5-3-7-20(11)15(24)12-6-4-8-21(12)16(25)13(18)10(2)22/h9-13,22H,3-8,18H2,1-2H3,(H,19,23)(H,26,27)/t9-,10+,11-,12-,13-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid?

(2S)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 384.43 g/mol, XLogP of -1.73, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71351596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).