(2R,3R)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate

C24H38N2O9 — CID 139052724

IUPAC(2R,3R)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate
SMILESC[NH2+][C@H](C)[C@@H](O)c1ccccc1.C[NH2+][C@H](C)[C@@H](O)c1ccccc1.O.O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-]
InChIInChI=1S/2C10H15NO.C4H6O6.H2O/c2*1-8(11-2)10(12)9-6-4-3-5-7-9;5-1(3(7)8)2(6)4(9)10;/h2*3-8,10-12H,1-2H3;1-2,5-6H,(H,7,8)(H,9,10);1H2/t2*8-,10-;1-,2-;/m111./s1
InChIKeyZHDWHNIBCSHFCX-LLKARAEESA-N
MW498.57 g/mol
LogP-5.01
Rot. Bonds9

About (2R,3R)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate

(2R,3R)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate (PubChem CID 139052724) has the molecular formula C24H38N2O9 and a molecular weight of 498.57 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate
PubChem CID139052724
Molecular FormulaC24H38N2O9
Molecular Weight498.57 g/mol
Exact Mass498.26
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate
SMILESC[NH2+][C@H](C)[C@@H](O)c1ccccc1.C[NH2+][C@H](C)[C@@H](O)c1ccccc1.O.O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-]
InChIInChI=1S/2C10H15NO.C4H6O6.H2O/c2*1-8(11-2)10(12)9-6-4-3-5-7-9;5-1(3(7)8)2(6)4(9)10;/h2*3-8,10-12H,1-2H3;1-2,5-6H,(H,7,8)(H,9,10);1H2/t2*8-,10-;1-,2-;/m111./s1
InChIKeyZHDWHNIBCSHFCX-LLKARAEESA-N
XLogP-5.01
TPSA225.90 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 5-5.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate (CID 139052724) is (2R,3R)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate is C[NH2+][C@H](C)[C@@H](O)c1ccccc1.C[NH2+][C@H](C)[C@@H](O)c1ccccc1.O.O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-].
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate?
The InChIKey is ZHDWHNIBCSHFCX-LLKARAEESA-N. The full InChI is InChI=1S/2C10H15NO.C4H6O6.H2O/c2*1-8(11-2)10(12)9-6-4-3-5-7-9;5-1(3(7)8)2(6)4(9)10;/h2*3-8,10-12H,1-2H3;1-2,5-6H,(H,7,8)(H,9,10);1H2/t2*8-,10-;1-,2-;/m111./s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate?
(2R,3R)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate has a molecular weight of 498.57 g/mol, XLogP of -5.01, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate is sourced from PubChem (CID 139052724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).