(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2,6-diaminohexanoic acid)

C25H48N6O9 — CID 66625016

About (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2,6-diaminohexanoic acid)

(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2,6-diaminohexanoic acid) (PubChem CID 66625016) has the molecular formula C25H48N6O9 and a molecular weight of 576.69 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2,6-diaminohexanoic acid).

Molecular Properties

• Compound Name: (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2,6-diaminohexanoic acid)
• PubChem CID: 66625016
• Molecular Formula: C25H48N6O9
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.35
• IUPAC Name: (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2,6-diaminohexanoic acid)
• SMILES: C[C@@H](O)[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C9H11NO2.2C6H14N2O2.C4H9NO3/c10-8(9(11)12)6-7-4-2-1-3-5-7;2*7-4-2-1-3-5(8)6(9)10;1-2(6)3(5)4(7)8/h1-5,8H,6,10H2,(H,11,12);2*5H,1-4,7-8H2,(H,9,10);2-3,6H,5H2,1H3,(H,7,8)/t8-;2*5-;2-,3+/m0001/s1
• InChIKey: SKJUDIUVZUYXCF-GNUWOQGBSA-N
• XLogP: -1.53
• TPSA: 325.55 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

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-amino-3-phenylpropanoic acid;bis((2S)-2,6-diaminohexanoic acid)?

The IUPAC name of (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2,6-diaminohexanoic acid) (CID 66625016) is (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2,6-diaminohexanoic acid).

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

The canonical SMILES for (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2,6-diaminohexanoic acid) is C[C@@H](O)[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.N[C@@H](Cc1ccccc1)C(=O)O.

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

The InChIKey is SKJUDIUVZUYXCF-GNUWOQGBSA-N. The full InChI is InChI=1S/C9H11NO2.2C6H14N2O2.C4H9NO3/c10-8(9(11)12)6-7-4-2-1-3-5-7;2*7-4-2-1-3-5(8)6(9)10;1-2(6)3(5)4(7)8/h1-5,8H,6,10H2,(H,11,12);2*5H,1-4,7-8H2,(H,9,10);2-3,6H,5H2,1H3,(H,7,8)/t8-;2*5-;2-,3+/m0001/s1.

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

(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2,6-diaminohexanoic acid) has a molecular weight of 576.69 g/mol, XLogP of -1.53, 15 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2,6-diaminohexanoic acid) is sourced from PubChem (CID 66625016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).