(2S)-2-amino-3-methylbutanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal

C11H23NO7 — CID 87877287

IUPAC(2S)-2-amino-3-methylbutanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
SMILESCC(C)[C@H](N)C(=O)O.C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O
InChIInChI=1S/C6H12O5.C5H11NO2/c1-3(8)5(10)6(11)4(9)2-7;1-3(2)4(6)5(7)8/h2-6,8-11H,1H3;3-4H,6H2,1-2H3,(H,7,8)/t3-,4-,5-,6-;4-/m00/s1
InChIKeyFOQOUOLEYJFMBQ-RDPFUJDXSA-N
MW281.31 g/mol
LogP-2.30
Rot. Bonds6

About (2S)-2-amino-3-methylbutanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal

(2S)-2-amino-3-methylbutanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal (PubChem CID 87877287) has the molecular formula C11H23NO7 and a molecular weight of 281.31 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
PubChem CID87877287
Molecular FormulaC11H23NO7
Molecular Weight281.31 g/mol
Exact Mass281.15
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal
SMILESCC(C)[C@H](N)C(=O)O.C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O
InChIInChI=1S/C6H12O5.C5H11NO2/c1-3(8)5(10)6(11)4(9)2-7;1-3(2)4(6)5(7)8/h2-6,8-11H,1H3;3-4H,6H2,1-2H3,(H,7,8)/t3-,4-,5-,6-;4-/m00/s1
InChIKeyFOQOUOLEYJFMBQ-RDPFUJDXSA-N
XLogP-2.30
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.31
LogP ≤ 5-2.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal (CID 87877287) is (2S)-2-amino-3-methylbutanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal is CC(C)[C@H](N)C(=O)O.C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal?
The InChIKey is FOQOUOLEYJFMBQ-RDPFUJDXSA-N. The full InChI is InChI=1S/C6H12O5.C5H11NO2/c1-3(8)5(10)6(11)4(9)2-7;1-3(2)4(6)5(7)8/h2-6,8-11H,1H3;3-4H,6H2,1-2H3,(H,7,8)/t3-,4-,5-,6-;4-/m00/s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal?
(2S)-2-amino-3-methylbutanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal has a molecular weight of 281.31 g/mol, XLogP of -2.30, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal is sourced from PubChem (CID 87877287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).