(2S,3S)-2,6-bis(azaniumyl)-3-hydroxyhexanoate

C6H15N2O3+ — CID 86289230

IUPAC(2S,3S)-2,6-bis(azaniumyl)-3-hydroxyhexanoate
SMILES[NH3+]CCC[C@H](O)[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C6H14N2O3/c7-3-1-2-4(9)5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5-/m0/s1
InChIKeyYSVMULOOWPBERR-WHFBIAKZSA-O
MW163.20 g/mol
LogP-4.27
Rot. Bonds5

About (2S,3S)-2,6-bis(azaniumyl)-3-hydroxyhexanoate

(2S,3S)-2,6-bis(azaniumyl)-3-hydroxyhexanoate (PubChem CID 86289230) has the molecular formula C6H15N2O3+ and a molecular weight of 163.20 g/mol. Its IUPAC name is (2S,3S)-2,6-bis(azaniumyl)-3-hydroxyhexanoate.

Molecular Properties

Compound Name(2S,3S)-2,6-bis(azaniumyl)-3-hydroxyhexanoate
PubChem CID86289230
Molecular FormulaC6H15N2O3+
Molecular Weight163.20 g/mol
Exact Mass163.11
IUPAC Name(2S,3S)-2,6-bis(azaniumyl)-3-hydroxyhexanoate
SMILES[NH3+]CCC[C@H](O)[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C6H14N2O3/c7-3-1-2-4(9)5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5-/m0/s1
InChIKeyYSVMULOOWPBERR-WHFBIAKZSA-O
XLogP-4.27
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 5-4.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,6-bis(azaniumyl)-3-hydroxyhexanoate?
The IUPAC name of (2S,3S)-2,6-bis(azaniumyl)-3-hydroxyhexanoate (CID 86289230) is (2S,3S)-2,6-bis(azaniumyl)-3-hydroxyhexanoate.
What is the SMILES notation for (2S,3S)-2,6-bis(azaniumyl)-3-hydroxyhexanoate?
The canonical SMILES for (2S,3S)-2,6-bis(azaniumyl)-3-hydroxyhexanoate is [NH3+]CCC[C@H](O)[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S,3S)-2,6-bis(azaniumyl)-3-hydroxyhexanoate?
The InChIKey is YSVMULOOWPBERR-WHFBIAKZSA-O. The full InChI is InChI=1S/C6H14N2O3/c7-3-1-2-4(9)5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/t4-,5-/m0/s1.
What are the key properties of (2S,3S)-2,6-bis(azaniumyl)-3-hydroxyhexanoate?
(2S,3S)-2,6-bis(azaniumyl)-3-hydroxyhexanoate has a molecular weight of 163.20 g/mol, XLogP of -4.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,6-bis(azaniumyl)-3-hydroxyhexanoate is sourced from PubChem (CID 86289230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).