(2S,3S)-2,3-dibromobutanedioate;(2R,3R)-2,3-dibromobutanedioic acid;bis([(1R)-1-phenylethyl]azanium);dihydrate

C24H34Br4N2O10 — CID 139069403

About (2S,3S)-2,3-dibromobutanedioate;(2R,3R)-2,3-dibromobutanedioic acid;bis([(1R)-1-phenylethyl]azanium);dihydrate

(2S,3S)-2,3-dibromobutanedioate;(2R,3R)-2,3-dibromobutanedioic acid;bis([(1R)-1-phenylethyl]azanium);dihydrate (PubChem CID 139069403) has the molecular formula C24H34Br4N2O10 and a molecular weight of 830.16 g/mol. Its IUPAC name is (2S,3S)-2,3-dibromobutanedioate;(2R,3R)-2,3-dibromobutanedioic acid;bis([(1R)-1-phenylethyl]azanium);dihydrate.

Molecular Properties

• Compound Name: (2S,3S)-2,3-dibromobutanedioate;(2R,3R)-2,3-dibromobutanedioic acid;bis([(1R)-1-phenylethyl]azanium);dihydrate
• PubChem CID: 139069403
• Molecular Formula: C24H34Br4N2O10
• Molecular Weight: 830.16 g/mol
• Exact Mass: 825.89
• IUPAC Name: (2S,3S)-2,3-dibromobutanedioate;(2R,3R)-2,3-dibromobutanedioic acid;bis([(1R)-1-phenylethyl]azanium);dihydrate
• SMILES: C[C@@H]([NH3+])c1ccccc1.C[C@@H]([NH3+])c1ccccc1.O.O.O=C(O)[C@@H](Br)[C@H](Br)C(=O)O.O=C([O-])[C@H](Br)[C@@H](Br)C(=O)[O-]
• InChI: InChI=1S/2C8H11N.2C4H4Br2O4.2H2O/c2*1-7(9)8-5-3-2-4-6-8;2*5-1(3(7)8)2(6)4(9)10;;/h2*2-7H,9H2,1H3;2*1-2H,(H,7,8)(H,9,10);2*1H2/t2*7-;2*1-,2-;;/m1110../s1
• InChIKey: CMZIZQSKWXONDP-ISLBGEAZSA-N
• XLogP: -0.97
• TPSA: 273.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	830.16
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dibromobutanedioate;(2R,3R)-2,3-dibromobutanedioic acid;bis([(1R)-1-phenylethyl]azanium);dihydrate?

The IUPAC name of (2S,3S)-2,3-dibromobutanedioate;(2R,3R)-2,3-dibromobutanedioic acid;bis([(1R)-1-phenylethyl]azanium);dihydrate (CID 139069403) is (2S,3S)-2,3-dibromobutanedioate;(2R,3R)-2,3-dibromobutanedioic acid;bis([(1R)-1-phenylethyl]azanium);dihydrate.

What is the SMILES notation for (2S,3S)-2,3-dibromobutanedioate;(2R,3R)-2,3-dibromobutanedioic acid;bis([(1R)-1-phenylethyl]azanium);dihydrate?

The canonical SMILES for (2S,3S)-2,3-dibromobutanedioate;(2R,3R)-2,3-dibromobutanedioic acid;bis([(1R)-1-phenylethyl]azanium);dihydrate is C[C@@H]([NH3+])c1ccccc1.C[C@@H]([NH3+])c1ccccc1.O.O.O=C(O)[C@@H](Br)[C@H](Br)C(=O)O.O=C([O-])[C@H](Br)[C@@H](Br)C(=O)[O-].

What is the InChIKey of (2S,3S)-2,3-dibromobutanedioate;(2R,3R)-2,3-dibromobutanedioic acid;bis([(1R)-1-phenylethyl]azanium);dihydrate?

The InChIKey is CMZIZQSKWXONDP-ISLBGEAZSA-N. The full InChI is InChI=1S/2C8H11N.2C4H4Br2O4.2H2O/c2*1-7(9)8-5-3-2-4-6-8;2*5-1(3(7)8)2(6)4(9)10;;/h2*2-7H,9H2,1H3;2*1-2H,(H,7,8)(H,9,10);2*1H2/t2*7-;2*1-,2-;;/m1110../s1.

What are the key properties of (2S,3S)-2,3-dibromobutanedioate;(2R,3R)-2,3-dibromobutanedioic acid;bis([(1R)-1-phenylethyl]azanium);dihydrate?

(2S,3S)-2,3-dibromobutanedioate;(2R,3R)-2,3-dibromobutanedioic acid;bis([(1R)-1-phenylethyl]azanium);dihydrate has a molecular weight of 830.16 g/mol, XLogP of -0.97, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2,3-dibromobutanedioate;(2R,3R)-2,3-dibromobutanedioic acid;bis([(1R)-1-phenylethyl]azanium);dihydrate is sourced from PubChem (CID 139069403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).