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

C24H42N2O11 — CID 139063067

IUPAC(2S,3S)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);trihydrate
SMILESC[NH2+][C@H](C)[C@@H](O)c1ccccc1.C[NH2+][C@H](C)[C@@H](O)c1ccccc1.O.O.O.O=C([O-])[C@@H](O)[C@H](O)C(=O)[O-]
InChIInChI=1S/2C10H15NO.C4H6O6.3H2O/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);3*1H2/t2*8-,10-;1-,2-;;;/m110.../s1
InChIKeyOPDRRQPMOFDHLE-KWQOSWRXSA-N
MW534.60 g/mol
LogP-6.66
Rot. Bonds9

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

(2S,3S)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);trihydrate (PubChem CID 139063067) has the molecular formula C24H42N2O11 and a molecular weight of 534.60 g/mol. Its IUPAC name is (2S,3S)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);trihydrate.

Molecular Properties

Compound Name(2S,3S)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);trihydrate
PubChem CID139063067
Molecular FormulaC24H42N2O11
Molecular Weight534.60 g/mol
Exact Mass534.28
IUPAC Name(2S,3S)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);trihydrate
SMILESC[NH2+][C@H](C)[C@@H](O)c1ccccc1.C[NH2+][C@H](C)[C@@H](O)c1ccccc1.O.O.O.O=C([O-])[C@@H](O)[C@H](O)C(=O)[O-]
InChIInChI=1S/2C10H15NO.C4H6O6.3H2O/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);3*1H2/t2*8-,10-;1-,2-;;;/m110.../s1
InChIKeyOPDRRQPMOFDHLE-KWQOSWRXSA-N
XLogP-6.66
TPSA288.90 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 5-6.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);trihydrate?
The IUPAC name of (2S,3S)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);trihydrate (CID 139063067) is (2S,3S)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);trihydrate.
What is the SMILES notation for (2S,3S)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);trihydrate?
The canonical SMILES for (2S,3S)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);trihydrate is C[NH2+][C@H](C)[C@@H](O)c1ccccc1.C[NH2+][C@H](C)[C@@H](O)c1ccccc1.O.O.O.O=C([O-])[C@@H](O)[C@H](O)C(=O)[O-].
What is the InChIKey of (2S,3S)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);trihydrate?
The InChIKey is OPDRRQPMOFDHLE-KWQOSWRXSA-N. The full InChI is InChI=1S/2C10H15NO.C4H6O6.3H2O/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);3*1H2/t2*8-,10-;1-,2-;;;/m110.../s1.
What are the key properties of (2S,3S)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);trihydrate?
(2S,3S)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);trihydrate has a molecular weight of 534.60 g/mol, XLogP of -6.66, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dihydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);trihydrate is sourced from PubChem (CID 139063067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).