(2S,3R,4S,5S)-5-(butylamino)hexane-1,2,3,4-tetrol

C10H23NO4 — CID 22852318

IUPAC(2S,3R,4S,5S)-5-(butylamino)hexane-1,2,3,4-tetrol
SMILESCCCCN[C@@H](C)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C10H23NO4/c1-3-4-5-11-7(2)9(14)10(15)8(13)6-12/h7-15H,3-6H2,1-2H3/t7-,8-,9-,10-/m0/s1
InChIKeyMQCRXLDKLFWMHI-XKNYDFJKSA-N
MW221.30 g/mol
LogP-1.16
Rot. Bonds8

About (2S,3R,4S,5S)-5-(butylamino)hexane-1,2,3,4-tetrol

(2S,3R,4S,5S)-5-(butylamino)hexane-1,2,3,4-tetrol (PubChem CID 22852318) has the molecular formula C10H23NO4 and a molecular weight of 221.30 g/mol. Its IUPAC name is (2S,3R,4S,5S)-5-(butylamino)hexane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-5-(butylamino)hexane-1,2,3,4-tetrol
PubChem CID22852318
Molecular FormulaC10H23NO4
Molecular Weight221.30 g/mol
Exact Mass221.16
IUPAC Name(2S,3R,4S,5S)-5-(butylamino)hexane-1,2,3,4-tetrol
SMILESCCCCN[C@@H](C)[C@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C10H23NO4/c1-3-4-5-11-7(2)9(14)10(15)8(13)6-12/h7-15H,3-6H2,1-2H3/t7-,8-,9-,10-/m0/s1
InChIKeyMQCRXLDKLFWMHI-XKNYDFJKSA-N
XLogP-1.16
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 5-1.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-5-(butylamino)hexane-1,2,3,4-tetrol?
The IUPAC name of (2S,3R,4S,5S)-5-(butylamino)hexane-1,2,3,4-tetrol (CID 22852318) is (2S,3R,4S,5S)-5-(butylamino)hexane-1,2,3,4-tetrol.
What is the SMILES notation for (2S,3R,4S,5S)-5-(butylamino)hexane-1,2,3,4-tetrol?
The canonical SMILES for (2S,3R,4S,5S)-5-(butylamino)hexane-1,2,3,4-tetrol is CCCCN[C@@H](C)[C@H](O)[C@@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3R,4S,5S)-5-(butylamino)hexane-1,2,3,4-tetrol?
The InChIKey is MQCRXLDKLFWMHI-XKNYDFJKSA-N. The full InChI is InChI=1S/C10H23NO4/c1-3-4-5-11-7(2)9(14)10(15)8(13)6-12/h7-15H,3-6H2,1-2H3/t7-,8-,9-,10-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-5-(butylamino)hexane-1,2,3,4-tetrol?
(2S,3R,4S,5S)-5-(butylamino)hexane-1,2,3,4-tetrol has a molecular weight of 221.30 g/mol, XLogP of -1.16, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-5-(butylamino)hexane-1,2,3,4-tetrol is sourced from PubChem (CID 22852318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).