(2S,3S)-2,3-dihydroxybutanedioic acid;(2S)-2-methylpiperazine

C9H18N2O6 — CID 2769566

IUPAC(2S,3S)-2,3-dihydroxybutanedioic acid;(2S)-2-methylpiperazine
SMILESC[C@H]1CNCCN1.O=C(O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C5H12N2.C4H6O6/c1-5-4-6-2-3-7-5;5-1(3(7)8)2(6)4(9)10/h5-7H,2-4H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t5-;1-,2-/m00/s1
InChIKeyLFFWDZALERPTKN-VEKTXOQJSA-N
MW250.25 g/mol
LogP-2.55
Rot. Bonds3

About (2S,3S)-2,3-dihydroxybutanedioic acid;(2S)-2-methylpiperazine

(2S,3S)-2,3-dihydroxybutanedioic acid;(2S)-2-methylpiperazine (PubChem CID 2769566) has the molecular formula C9H18N2O6 and a molecular weight of 250.25 g/mol. Its IUPAC name is (2S,3S)-2,3-dihydroxybutanedioic acid;(2S)-2-methylpiperazine.

Molecular Properties

Compound Name(2S,3S)-2,3-dihydroxybutanedioic acid;(2S)-2-methylpiperazine
PubChem CID2769566
Molecular FormulaC9H18N2O6
Molecular Weight250.25 g/mol
Exact Mass250.12
IUPAC Name(2S,3S)-2,3-dihydroxybutanedioic acid;(2S)-2-methylpiperazine
SMILESC[C@H]1CNCCN1.O=C(O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C5H12N2.C4H6O6/c1-5-4-6-2-3-7-5;5-1(3(7)8)2(6)4(9)10/h5-7H,2-4H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t5-;1-,2-/m00/s1
InChIKeyLFFWDZALERPTKN-VEKTXOQJSA-N
XLogP-2.55
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.25
LogP ≤ 5-2.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dihydroxybutanedioic acid;(2S)-2-methylpiperazine?
The IUPAC name of (2S,3S)-2,3-dihydroxybutanedioic acid;(2S)-2-methylpiperazine (CID 2769566) is (2S,3S)-2,3-dihydroxybutanedioic acid;(2S)-2-methylpiperazine.
What is the SMILES notation for (2S,3S)-2,3-dihydroxybutanedioic acid;(2S)-2-methylpiperazine?
The canonical SMILES for (2S,3S)-2,3-dihydroxybutanedioic acid;(2S)-2-methylpiperazine is C[C@H]1CNCCN1.O=C(O)[C@@H](O)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3S)-2,3-dihydroxybutanedioic acid;(2S)-2-methylpiperazine?
The InChIKey is LFFWDZALERPTKN-VEKTXOQJSA-N. The full InChI is InChI=1S/C5H12N2.C4H6O6/c1-5-4-6-2-3-7-5;5-1(3(7)8)2(6)4(9)10/h5-7H,2-4H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t5-;1-,2-/m00/s1.
What are the key properties of (2S,3S)-2,3-dihydroxybutanedioic acid;(2S)-2-methylpiperazine?
(2S,3S)-2,3-dihydroxybutanedioic acid;(2S)-2-methylpiperazine has a molecular weight of 250.25 g/mol, XLogP of -2.55, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dihydroxybutanedioic acid;(2S)-2-methylpiperazine is sourced from PubChem (CID 2769566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).