(2S,5R)-2,6-bis(azaniumyl)-5-hydroxyhexanoate chloride

C6H15ClN2O3 — CID 139063890

IUPAC(2S,5R)-2,6-bis(azaniumyl)-5-hydroxyhexanoate chloride
SMILES[Cl-].[NH3+]C[C@H](O)CC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C6H14N2O3.ClH/c7-3-4(9)1-2-5(8)6(10)11;/h4-5,9H,1-3,7-8H2,(H,10,11);1H/t4-,5+;/m1./s1
InChIKeyMJXVOTKVFFAZQJ-JBUOLDKXSA-N
MW198.65 g/mol
LogP-7.27
Rot. Bonds5

About (2S,5R)-2,6-bis(azaniumyl)-5-hydroxyhexanoate chloride

(2S,5R)-2,6-bis(azaniumyl)-5-hydroxyhexanoate chloride (PubChem CID 139063890) has the molecular formula C6H15ClN2O3 and a molecular weight of 198.65 g/mol. Its IUPAC name is (2S,5R)-2,6-bis(azaniumyl)-5-hydroxyhexanoate chloride.

Molecular Properties

Compound Name(2S,5R)-2,6-bis(azaniumyl)-5-hydroxyhexanoate chloride
PubChem CID139063890
Molecular FormulaC6H15ClN2O3
Molecular Weight198.65 g/mol
Exact Mass198.08
IUPAC Name(2S,5R)-2,6-bis(azaniumyl)-5-hydroxyhexanoate chloride
SMILES[Cl-].[NH3+]C[C@H](O)CC[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C6H14N2O3.ClH/c7-3-4(9)1-2-5(8)6(10)11;/h4-5,9H,1-3,7-8H2,(H,10,11);1H/t4-,5+;/m1./s1
InChIKeyMJXVOTKVFFAZQJ-JBUOLDKXSA-N
XLogP-7.27
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 5-7.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5S)-2,6-bis(azaniumyl)-5-fluorohexanoate
CID 7019593
2,6-bis(azaniumyl)hexanoate
CID 5242389
(2R)-2-azaniumyl-4-sulfanylbutanoate
CID 6971069
(2S)-2-azaniumyl-4-fluorobutanoate
CID 10486843
(2R,5S)-2-azaniumyl-5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 7408421
2-azaniumyl-5-hydroxy-5-oxopentanoate
CID 57397101
(2S)-2-azaniumyl-4-methylsulfonylbutanoate
CID 6994316
2-azaniumyl-4-(methylsulfonimidoyl)butanoate
CID 25201243
(2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate
CID 25243997
2-azaniumyl-4-methylsulfanylbutanoate
CID 5255805
2-azaniumylpentanedioate;2,6-bis(azaniumyl)hexanoate
CID 158540866
(4S)-4-azaniumyl-2-hydroxy-2-methylpentanedioate
CID 102515406

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2,6-bis(azaniumyl)-5-hydroxyhexanoate chloride?
The IUPAC name of (2S,5R)-2,6-bis(azaniumyl)-5-hydroxyhexanoate chloride (CID 139063890) is (2S,5R)-2,6-bis(azaniumyl)-5-hydroxyhexanoate chloride.
What is the SMILES notation for (2S,5R)-2,6-bis(azaniumyl)-5-hydroxyhexanoate chloride?
The canonical SMILES for (2S,5R)-2,6-bis(azaniumyl)-5-hydroxyhexanoate chloride is [Cl-].[NH3+]C[C@H](O)CC[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S,5R)-2,6-bis(azaniumyl)-5-hydroxyhexanoate chloride?
The InChIKey is MJXVOTKVFFAZQJ-JBUOLDKXSA-N. The full InChI is InChI=1S/C6H14N2O3.ClH/c7-3-4(9)1-2-5(8)6(10)11;/h4-5,9H,1-3,7-8H2,(H,10,11);1H/t4-,5+;/m1./s1.
What are the key properties of (2S,5R)-2,6-bis(azaniumyl)-5-hydroxyhexanoate chloride?
(2S,5R)-2,6-bis(azaniumyl)-5-hydroxyhexanoate chloride has a molecular weight of 198.65 g/mol, XLogP of -7.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2,6-bis(azaniumyl)-5-hydroxyhexanoate chloride is sourced from PubChem (CID 139063890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).