3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate

C19H38N2O4 — CID 171779343

IUPAC3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCC(=O)NC(O)(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C19H38N2O4/c1-5-6-7-8-9-10-11-12-13-14-17(22)20-19(25,15-18(23)24)16-21(2,3)4/h25H,5-16H2,1-4H3,(H-,20,22,23,24)
InChIKeyUEQOTRRASJVFRI-UHFFFAOYSA-N
MW358.52 g/mol
LogP1.56
Rot. Bonds15

About 3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate

3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate (PubChem CID 171779343) has the molecular formula C19H38N2O4 and a molecular weight of 358.52 g/mol. Its IUPAC name is 3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate
PubChem CID171779343
Molecular FormulaC19H38N2O4
Molecular Weight358.52 g/mol
Exact Mass358.28
IUPAC Name3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate
SMILESCCCCCCCCCCCC(=O)NC(O)(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C19H38N2O4/c1-5-6-7-8-9-10-11-12-13-14-17(22)20-19(25,15-18(23)24)16-21(2,3)4/h25H,5-16H2,1-4H3,(H-,20,22,23,24)
InChIKeyUEQOTRRASJVFRI-UHFFFAOYSA-N
XLogP1.56
TPSA89.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonatriacontanoate
CID 139894715
[(2R)-3-carboxy-2-hydroxy-2-(tetradecylcarbamoylamino)propyl]-trimethylazanium
CID 101252805
3-hydroxy-3-[(trimethylazaniumyl)methyl]octadecanoate
CID 162348852
N-(2-hydroxypropan-2-yl)heptanamide
CID 139307065
(E,3R)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]nonadec-5-enoate
CID 171559208
(E)-3-hydroxy-4-oxo-3-[(trimethylazaniumyl)methyl]heptadec-5-enoate
CID 145391111
4-oxo-3-tetradecanoyloxy-3-[(trimethylazaniumyl)methyl]heptadecanoate
CID 139920215
(4E,6E)-3-hydroxy-3-[(trimethylazaniumyl)methyl]heptadeca-4,6-dienoate
CID 156963711
N-(1-amino-3-hydroxyhexan-3-yl)dodecanamide
CID 87068240
(3R)-3-hydroxy-3-octadec-9-enoxy-4-(trimethylazaniumyl)butanoate
CID 173464830
disodium;2-(octadec-9-enoylamino)-2-sulfobutanedioate
CID 172998046
hexadecanoate;tetramethylazanium
CID 14251637

Frequently Asked Questions

What is the IUPAC name of 3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate (CID 171779343) is 3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate is CCCCCCCCCCCC(=O)NC(O)(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate?
The InChIKey is UEQOTRRASJVFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O4/c1-5-6-7-8-9-10-11-12-13-14-17(22)20-19(25,15-18(23)24)16-21(2,3)4/h25H,5-16H2,1-4H3,(H-,20,22,23,24).
What are the key properties of 3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate?
3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate has a molecular weight of 358.52 g/mol, XLogP of 1.56, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dodecanoylamino)-3-hydroxy-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 171779343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).