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

C12H25NO8 — CID 87866111

IUPAC2-amino-4-methylpentanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESCC(C)CC(N)C(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H13NO2.C6H12O6/c1-4(2)3-5(7)6(8)9;7-1-3(9)5(11)6(12)4(10)2-8/h4-5H,3,7H2,1-2H3,(H,8,9);1,3-6,8-12H,2H2/t;3-,4+,5+,6+/m.0/s1
InChIKeyOXHDUMPNAUHUSI-SSPAHAAFSA-N
MW311.33 g/mol
LogP-2.93
Rot. Bonds8

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

2-amino-4-methylpentanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (PubChem CID 87866111) has the molecular formula C12H25NO8 and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-amino-4-methylpentanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Name2-amino-4-methylpentanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
PubChem CID87866111
Molecular FormulaC12H25NO8
Molecular Weight311.33 g/mol
Exact Mass311.16
IUPAC Name2-amino-4-methylpentanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESCC(C)CC(N)C(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H13NO2.C6H12O6/c1-4(2)3-5(7)6(8)9;7-1-3(9)5(11)6(12)4(10)2-8/h4-5H,3,7H2,1-2H3,(H,8,9);1,3-6,8-12H,2H2/t;3-,4+,5+,6+/m.0/s1
InChIKeyOXHDUMPNAUHUSI-SSPAHAAFSA-N
XLogP-2.93
TPSA181.54 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.33
LogP ≤ 5-2.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-4-methylpentanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal with MolForge

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Related Compounds

(2S)-2-amino-3-hydroxypropanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 88548020
2-aminopentanedioic acid;hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanal
CID 174545253
acetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 173049059
acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal
CID 174736438
2,3-dihydroxybutanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 161465401
(2S)-2-amino-3-methylbutanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid
CID 87244802
2,6-diamino-5-hydroxyhexanoic acid;2,3,4,5,6-pentahydroxyhexanal
CID 175432317
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(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
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylpentanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of 2-amino-4-methylpentanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (CID 87866111) is 2-amino-4-methylpentanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for 2-amino-4-methylpentanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for 2-amino-4-methylpentanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is CC(C)CC(N)C(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 2-amino-4-methylpentanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is OXHDUMPNAUHUSI-SSPAHAAFSA-N. The full InChI is InChI=1S/C6H13NO2.C6H12O6/c1-4(2)3-5(7)6(8)9;7-1-3(9)5(11)6(12)4(10)2-8/h4-5H,3,7H2,1-2H3,(H,8,9);1,3-6,8-12H,2H2/t;3-,4+,5+,6+/m.0/s1.
What are the key properties of 2-amino-4-methylpentanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
2-amino-4-methylpentanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 311.33 g/mol, XLogP of -2.93, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylpentanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 87866111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).