(2S,3S)-2-azaniumyl-3-hydroxynonanoate

C9H19NO3 — CID 7356892

IUPAC(2S,3S)-2-azaniumyl-3-hydroxynonanoate
SMILESCCCCCC[C@H](O)[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C9H19NO3/c1-2-3-4-5-6-7(11)8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13)/t7-,8-/m0/s1
InChIKeyICWOFXKZEXYLQJ-YUMQZZPRSA-N
MW189.25 g/mol
LogP-1.32
Rot. Bonds7

About (2S,3S)-2-azaniumyl-3-hydroxynonanoate

(2S,3S)-2-azaniumyl-3-hydroxynonanoate (PubChem CID 7356892) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is (2S,3S)-2-azaniumyl-3-hydroxynonanoate.

Molecular Properties

Compound Name(2S,3S)-2-azaniumyl-3-hydroxynonanoate
PubChem CID7356892
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name(2S,3S)-2-azaniumyl-3-hydroxynonanoate
SMILESCCCCCC[C@H](O)[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C9H19NO3/c1-2-3-4-5-6-7(11)8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13)/t7-,8-/m0/s1
InChIKeyICWOFXKZEXYLQJ-YUMQZZPRSA-N
XLogP-1.32
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-hexyl-3-hydroxydecanoate
CID 129320425
(2S,3S)-2,6-bis(azaniumyl)-3-hydroxyhexanoate
CID 86289230
2,3-dioctadecylbutanedioate
CID 21183582
2-hydroxypropanoate;tritriacontan-17-ylazanium
CID 139671154
2-hydroxydocosanoate
CID 22361325
(2S)-2-hydroxyoctadecanoate
CID 21145041
(2R,3S)-2-azaniumyl-3-hydroxypentanoate
CID 86308698
(9S,10S)-9,10-dihydroxyoctadecanoate
CID 25201168
azanium 2-hydroxydodecanoate
CID 139935066
strontium bis(2-hydroxytetradecanoate)
CID 19990057
zinc bis(2-hydroxyhexadecanoate)
CID 159204851
nonacosane-14,15-diol
CID 91509633

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-azaniumyl-3-hydroxynonanoate?
The IUPAC name of (2S,3S)-2-azaniumyl-3-hydroxynonanoate (CID 7356892) is (2S,3S)-2-azaniumyl-3-hydroxynonanoate.
What is the SMILES notation for (2S,3S)-2-azaniumyl-3-hydroxynonanoate?
The canonical SMILES for (2S,3S)-2-azaniumyl-3-hydroxynonanoate is CCCCCC[C@H](O)[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S,3S)-2-azaniumyl-3-hydroxynonanoate?
The InChIKey is ICWOFXKZEXYLQJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H19NO3/c1-2-3-4-5-6-7(11)8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13)/t7-,8-/m0/s1.
What are the key properties of (2S,3S)-2-azaniumyl-3-hydroxynonanoate?
(2S,3S)-2-azaniumyl-3-hydroxynonanoate has a molecular weight of 189.25 g/mol, XLogP of -1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-azaniumyl-3-hydroxynonanoate is sourced from PubChem (CID 7356892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).