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

C24H38N2O8 — CID 139052723

IUPAC(2S)-2-hydroxybutanedioate;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[C@H](O)C(=O)[O-]
InChIInChI=1S/2C10H15NO.C4H6O5.H2O/c2*1-8(11-2)10(12)9-6-4-3-5-7-9;5-2(4(8)9)1-3(6)7;/h2*3-8,10-12H,1-2H3;2,5H,1H2,(H,6,7)(H,8,9);1H2/t2*8-,10-;2-;/m110./s1
InChIKeyOPZFCMPBTXUIDQ-UWDRSLKGSA-N
MW482.57 g/mol
LogP-3.98
Rot. Bonds9

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

(2S)-2-hydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate (PubChem CID 139052723) has the molecular formula C24H38N2O8 and a molecular weight of 482.57 g/mol. Its IUPAC name is (2S)-2-hydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate.

Molecular Properties

Compound Name(2S)-2-hydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate
PubChem CID139052723
Molecular FormulaC24H38N2O8
Molecular Weight482.57 g/mol
Exact Mass482.26
IUPAC Name(2S)-2-hydroxybutanedioate;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[C@H](O)C(=O)[O-]
InChIInChI=1S/2C10H15NO.C4H6O5.H2O/c2*1-8(11-2)10(12)9-6-4-3-5-7-9;5-2(4(8)9)1-3(6)7;/h2*3-8,10-12H,1-2H3;2,5H,1H2,(H,6,7)(H,8,9);1H2/t2*8-,10-;2-;/m110./s1
InChIKeyOPZFCMPBTXUIDQ-UWDRSLKGSA-N
XLogP-3.98
TPSA205.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 5-3.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate?
The IUPAC name of (2S)-2-hydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate (CID 139052723) is (2S)-2-hydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate.
What is the SMILES notation for (2S)-2-hydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate?
The canonical SMILES for (2S)-2-hydroxybutanedioate;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[C@H](O)C(=O)[O-].
What is the InChIKey of (2S)-2-hydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate?
The InChIKey is OPZFCMPBTXUIDQ-UWDRSLKGSA-N. The full InChI is InChI=1S/2C10H15NO.C4H6O5.H2O/c2*1-8(11-2)10(12)9-6-4-3-5-7-9;5-2(4(8)9)1-3(6)7;/h2*3-8,10-12H,1-2H3;2,5H,1H2,(H,6,7)(H,8,9);1H2/t2*8-,10-;2-;/m110./s1.
What are the key properties of (2S)-2-hydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate?
(2S)-2-hydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate has a molecular weight of 482.57 g/mol, XLogP of -3.98, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxybutanedioate;bis([(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium);hydrate is sourced from PubChem (CID 139052723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).