(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid

C15H32N4O7 — CID 20751279

About (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid

(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 20751279) has the molecular formula C15H32N4O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
• PubChem CID: 20751279
• Molecular Formula: C15H32N4O7
• Molecular Weight: 380.44 g/mol
• Exact Mass: 380.23
• IUPAC Name: (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid
• SMILES: C[C@@H](O)[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.O=C(O)[C@@H]1CCCN1
• InChI: InChI=1S/C6H14N2O2.C5H9NO2.C4H9NO3/c7-4-2-1-3-5(8)6(9)10;7-5(8)4-2-1-3-6-4;1-2(6)3(5)4(7)8/h5H,1-4,7-8H2,(H,9,10);4,6H,1-3H2,(H,7,8);2-3,6H,5H2,1H3,(H,7,8)/t5-;4-;2-,3+/m001/s1
• InChIKey: WUOIIMQVZSPTCA-CWHJQVKNSA-N
• XLogP: -1.87
• TPSA: 222.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.44
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid (CID 20751279) is (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid is C[C@@H](O)[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.O=C(O)[C@@H]1CCCN1.

What is the InChIKey of (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

The InChIKey is WUOIIMQVZSPTCA-CWHJQVKNSA-N. The full InChI is InChI=1S/C6H14N2O2.C5H9NO2.C4H9NO3/c7-4-2-1-3-5(8)6(9)10;7-5(8)4-2-1-3-6-4;1-2(6)3(5)4(7)8/h5H,1-4,7-8H2,(H,9,10);4,6H,1-3H2,(H,7,8);2-3,6H,5H2,1H3,(H,7,8)/t5-;4-;2-,3+/m001/s1.

What are the key properties of (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid?

(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 380.44 g/mol, XLogP of -1.87, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 20751279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).