(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid

C12H21N3O6 — CID 145457597

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

(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid (PubChem CID 145457597) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid
• PubChem CID: 145457597
• Molecular Formula: C12H21N3O6
• Molecular Weight: 303.32 g/mol
• Exact Mass: 303.14
• IUPAC Name: (2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C12H21N3O6/c1-6(17)9(11(19)14-8(5-16)12(20)21)15-10(18)7-3-2-4-13-7/h6-9,13,16-17H,2-5H2,1H3,(H,14,19)(H,15,18)(H,20,21)/t6-,7+,8+,9+/m1/s1
• InChIKey: RMJZWERKFFNNNS-XGEHTFHBSA-N
• XLogP: -2.83
• TPSA: 147.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	303.32
LogP ≤ 5	-2.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid (CID 145457597) is (2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid.

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

The canonical SMILES for (2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid is C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)O.

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

The InChIKey is RMJZWERKFFNNNS-XGEHTFHBSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-6(17)9(11(19)14-8(5-16)12(20)21)15-10(18)7-3-2-4-13-7/h6-9,13,16-17H,2-5H2,1H3,(H,14,19)(H,15,18)(H,20,21)/t6-,7+,8+,9+/m1/s1.

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

(2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid has a molecular weight of 303.32 g/mol, XLogP of -2.83, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoic acid is sourced from PubChem (CID 145457597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).