(2S)-2-amino-3-methylbutanoate;2,2-dihydroxyethyl(tridecyl)azanium

C20H44N2O4 — CID 139792553

IUPAC(2S)-2-amino-3-methylbutanoate;2,2-dihydroxyethyl(tridecyl)azanium
SMILESCC(C)[C@H](N)C(=O)[O-].CCCCCCCCCCCCC[NH2+]CC(O)O
InChIInChI=1S/C15H33NO2.C5H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-15(17)18;1-3(2)4(6)5(7)8/h15-18H,2-14H2,1H3;3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyNVCAVTDCCYITAP-VWMHFEHESA-N
MW376.58 g/mol
LogP0.89
Rot. Bonds16

About (2S)-2-amino-3-methylbutanoate;2,2-dihydroxyethyl(tridecyl)azanium

(2S)-2-amino-3-methylbutanoate;2,2-dihydroxyethyl(tridecyl)azanium (PubChem CID 139792553) has the molecular formula C20H44N2O4 and a molecular weight of 376.58 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoate;2,2-dihydroxyethyl(tridecyl)azanium.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoate;2,2-dihydroxyethyl(tridecyl)azanium
PubChem CID139792553
Molecular FormulaC20H44N2O4
Molecular Weight376.58 g/mol
Exact Mass376.33
IUPAC Name(2S)-2-amino-3-methylbutanoate;2,2-dihydroxyethyl(tridecyl)azanium
SMILESCC(C)[C@H](N)C(=O)[O-].CCCCCCCCCCCCC[NH2+]CC(O)O
InChIInChI=1S/C15H33NO2.C5H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-15(17)18;1-3(2)4(6)5(7)8/h15-18H,2-14H2,1H3;3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyNVCAVTDCCYITAP-VWMHFEHESA-N
XLogP0.89
TPSA123.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.58
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dihydroxyethyl(propyl)azanium;2-hydroxypropanoate
CID 159125761
2-amino-3-methylbutanoate
CID 5460778
barium(2+);decane;2-propan-2-ylpropanedioate
CID 175226108
dodecyl 2-amino-3-methylbutanoate
CID 6453804
2-(2-hydroxyoctadecylazaniumyl)acetate
CID 88681941
pentyl (2S)-2-amino-3-methylbutanoate
CID 61302518
dodecylazanium;2-hydroxypropanoate
CID 53471559
octyl(2,3,4,5,6-pentahydroxyhexyl)azanium
CID 59916970
(2S)-2-hydroxyoctadecanoate
CID 21145041
2-hydroxydocosanoate
CID 22361325
(2R,3S)-2-hexyl-3-hydroxydecanoate
CID 129320425
ethyl(hexyl)azanium;2-ethylhexyl carbonate
CID 89388623

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoate;2,2-dihydroxyethyl(tridecyl)azanium?
The IUPAC name of (2S)-2-amino-3-methylbutanoate;2,2-dihydroxyethyl(tridecyl)azanium (CID 139792553) is (2S)-2-amino-3-methylbutanoate;2,2-dihydroxyethyl(tridecyl)azanium.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoate;2,2-dihydroxyethyl(tridecyl)azanium?
The canonical SMILES for (2S)-2-amino-3-methylbutanoate;2,2-dihydroxyethyl(tridecyl)azanium is CC(C)[C@H](N)C(=O)[O-].CCCCCCCCCCCCC[NH2+]CC(O)O.
What is the InChIKey of (2S)-2-amino-3-methylbutanoate;2,2-dihydroxyethyl(tridecyl)azanium?
The InChIKey is NVCAVTDCCYITAP-VWMHFEHESA-N. The full InChI is InChI=1S/C15H33NO2.C5H11NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-15(17)18;1-3(2)4(6)5(7)8/h15-18H,2-14H2,1H3;3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1.
What are the key properties of (2S)-2-amino-3-methylbutanoate;2,2-dihydroxyethyl(tridecyl)azanium?
(2S)-2-amino-3-methylbutanoate;2,2-dihydroxyethyl(tridecyl)azanium has a molecular weight of 376.58 g/mol, XLogP of 0.89, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoate;2,2-dihydroxyethyl(tridecyl)azanium is sourced from PubChem (CID 139792553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).