(2R,3R,4S,5S)-4-amino-2,3,5-trihydroxy-3-methylhexanal

C7H15NO4 — CID 141485271

IUPAC(2R,3R,4S,5S)-4-amino-2,3,5-trihydroxy-3-methylhexanal
SMILESC[C@H](O)[C@H](N)[C@@](C)(O)[C@@H](O)C=O
InChIInChI=1S/C7H15NO4/c1-4(10)6(8)7(2,12)5(11)3-9/h3-6,10-12H,8H2,1-2H3/t4-,5-,6-,7-/m0/s1
InChIKeyOZBWWBFZLKHUBH-AXMZGBSTSA-N
MW177.20 g/mol
LogP-1.99
Rot. Bonds4

About (2R,3R,4S,5S)-4-amino-2,3,5-trihydroxy-3-methylhexanal

(2R,3R,4S,5S)-4-amino-2,3,5-trihydroxy-3-methylhexanal (PubChem CID 141485271) has the molecular formula C7H15NO4 and a molecular weight of 177.20 g/mol. Its IUPAC name is (2R,3R,4S,5S)-4-amino-2,3,5-trihydroxy-3-methylhexanal.

Molecular Properties

Compound Name(2R,3R,4S,5S)-4-amino-2,3,5-trihydroxy-3-methylhexanal
PubChem CID141485271
Molecular FormulaC7H15NO4
Molecular Weight177.20 g/mol
Exact Mass177.10
IUPAC Name(2R,3R,4S,5S)-4-amino-2,3,5-trihydroxy-3-methylhexanal
SMILESC[C@H](O)[C@H](N)[C@@](C)(O)[C@@H](O)C=O
InChIInChI=1S/C7H15NO4/c1-4(10)6(8)7(2,12)5(11)3-9/h3-6,10-12H,8H2,1-2H3/t4-,5-,6-,7-/m0/s1
InChIKeyOZBWWBFZLKHUBH-AXMZGBSTSA-N
XLogP-1.99
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 5-1.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-4-amino-2,3,5-trihydroxy-3-methylhexanal?
The IUPAC name of (2R,3R,4S,5S)-4-amino-2,3,5-trihydroxy-3-methylhexanal (CID 141485271) is (2R,3R,4S,5S)-4-amino-2,3,5-trihydroxy-3-methylhexanal.
What is the SMILES notation for (2R,3R,4S,5S)-4-amino-2,3,5-trihydroxy-3-methylhexanal?
The canonical SMILES for (2R,3R,4S,5S)-4-amino-2,3,5-trihydroxy-3-methylhexanal is C[C@H](O)[C@H](N)[C@@](C)(O)[C@@H](O)C=O.
What is the InChIKey of (2R,3R,4S,5S)-4-amino-2,3,5-trihydroxy-3-methylhexanal?
The InChIKey is OZBWWBFZLKHUBH-AXMZGBSTSA-N. The full InChI is InChI=1S/C7H15NO4/c1-4(10)6(8)7(2,12)5(11)3-9/h3-6,10-12H,8H2,1-2H3/t4-,5-,6-,7-/m0/s1.
What are the key properties of (2R,3R,4S,5S)-4-amino-2,3,5-trihydroxy-3-methylhexanal?
(2R,3R,4S,5S)-4-amino-2,3,5-trihydroxy-3-methylhexanal has a molecular weight of 177.20 g/mol, XLogP of -1.99, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-4-amino-2,3,5-trihydroxy-3-methylhexanal is sourced from PubChem (CID 141485271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).