(2S)-2-amino-3-hydroxypropanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal

C9H19NO9 — CID 88548020

IUPAC(2S)-2-amino-3-hydroxypropanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESN[C@@H](CO)C(=O)O.O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6.C3H7NO3/c7-1-3(9)5(11)6(12)4(10)2-8;4-2(1-5)3(6)7/h1,3-6,8-12H,2H2;2,5H,1,4H2,(H,6,7)/t3-,4+,5+,6-;2-/m00/s1
InChIKeyFWNBTGYIHVKZQH-KZLVESOHSA-N
MW285.25 g/mol
LogP-4.99
Rot. Bonds7

About (2S)-2-amino-3-hydroxypropanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal

(2S)-2-amino-3-hydroxypropanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal (PubChem CID 88548020) has the molecular formula C9H19NO9 and a molecular weight of 285.25 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxypropanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxypropanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
PubChem CID88548020
Molecular FormulaC9H19NO9
Molecular Weight285.25 g/mol
Exact Mass285.11
IUPAC Name(2S)-2-amino-3-hydroxypropanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESN[C@@H](CO)C(=O)O.O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6.C3H7NO3/c7-1-3(9)5(11)6(12)4(10)2-8;4-2(1-5)3(6)7/h1,3-6,8-12H,2H2;2,5H,1,4H2,(H,6,7)/t3-,4+,5+,6-;2-/m00/s1
InChIKeyFWNBTGYIHVKZQH-KZLVESOHSA-N
XLogP-4.99
TPSA201.77 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.25
LogP ≤ 5-4.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-methylpentanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87866111
2-aminopentanedioic acid;hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanal
CID 174545253
2,3-dihydroxybutanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 161465401
2,6-diamino-5-hydroxyhexanoic acid;2,3,4,5,6-pentahydroxyhexanal
CID 175432317
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanal);hydrochloride
CID 174455845
2-aminoacetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87367156

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of (2S)-2-amino-3-hydroxypropanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal (CID 88548020) is (2S)-2-amino-3-hydroxypropanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for (2S)-2-amino-3-hydroxypropanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for (2S)-2-amino-3-hydroxypropanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal is N[C@@H](CO)C(=O)O.O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2S)-2-amino-3-hydroxypropanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is FWNBTGYIHVKZQH-KZLVESOHSA-N. The full InChI is InChI=1S/C6H12O6.C3H7NO3/c7-1-3(9)5(11)6(12)4(10)2-8;4-2(1-5)3(6)7/h1,3-6,8-12H,2H2;2,5H,1,4H2,(H,6,7)/t3-,4+,5+,6-;2-/m00/s1.
What are the key properties of (2S)-2-amino-3-hydroxypropanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal?
(2S)-2-amino-3-hydroxypropanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 285.25 g/mol, XLogP of -4.99, 7 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxypropanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 88548020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).