(2S)-2,4-diamino-4-oxobutanoate;tetrabutylazanium

C20H43N3O3 — CID 155818037

IUPAC(2S)-2,4-diamino-4-oxobutanoate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.NC(=O)C[C@H](N)C(=O)[O-]
InChIInChI=1S/C16H36N.C4H8N2O3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-2(4(8)9)1-3(6)7/h5-16H2,1-4H3;2H,1,5H2,(H2,6,7)(H,8,9)/q+1;/p-1/t;2-/m.0/s1
InChIKeyBDKNYFODTAXZLH-WNQIDUERSA-M
MW373.58 g/mol
LogP1.94
Rot. Bonds15

About (2S)-2,4-diamino-4-oxobutanoate;tetrabutylazanium

(2S)-2,4-diamino-4-oxobutanoate;tetrabutylazanium (PubChem CID 155818037) has the molecular formula C20H43N3O3 and a molecular weight of 373.58 g/mol. Its IUPAC name is (2S)-2,4-diamino-4-oxobutanoate;tetrabutylazanium.

Molecular Properties

Compound Name(2S)-2,4-diamino-4-oxobutanoate;tetrabutylazanium
PubChem CID155818037
Molecular FormulaC20H43N3O3
Molecular Weight373.58 g/mol
Exact Mass373.33
IUPAC Name(2S)-2,4-diamino-4-oxobutanoate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.NC(=O)C[C@H](N)C(=O)[O-]
InChIInChI=1S/C16H36N.C4H8N2O3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-2(4(8)9)1-3(6)7/h5-16H2,1-4H3;2H,1,5H2,(H2,6,7)(H,8,9)/q+1;/p-1/t;2-/m.0/s1
InChIKeyBDKNYFODTAXZLH-WNQIDUERSA-M
XLogP1.94
TPSA109.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.58
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-hydroxypropanoate;tetrabutylazanium
CID 129151381
(2R)-2,4-diamino-4-oxobutanoate
CID 5460878
bis(tetrabutylazanium);carbonate
CID 14746847
2-hydroxypropanoate;tetrabutylazanium
CID 15404302
tetrabutylazanium;urea;bromide
CID 158111645
2-amino-4-methylsulfanylbutanoate;tetrahexylazanium
CID 23277407
2-amino-2-phenylacetate;tetrabutylazanium
CID 141256319
lithium 2-aminohexanoate
CID 162134290
2-amino-2-(4-hydroxyphenyl)acetate;tetrabutylazanium
CID 172680279
2-hydroxybutanedioate;bis(tributyl(2-hydroxyethyl)azanium)
CID 142691420
trisodium;2-aminobutanedioate;dodecan-1-one
CID 175191706
bis(butyl(triethyl)azanium);carbonate
CID 87364297

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-diamino-4-oxobutanoate;tetrabutylazanium?
The IUPAC name of (2S)-2,4-diamino-4-oxobutanoate;tetrabutylazanium (CID 155818037) is (2S)-2,4-diamino-4-oxobutanoate;tetrabutylazanium.
What is the SMILES notation for (2S)-2,4-diamino-4-oxobutanoate;tetrabutylazanium?
The canonical SMILES for (2S)-2,4-diamino-4-oxobutanoate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.NC(=O)C[C@H](N)C(=O)[O-].
What is the InChIKey of (2S)-2,4-diamino-4-oxobutanoate;tetrabutylazanium?
The InChIKey is BDKNYFODTAXZLH-WNQIDUERSA-M. The full InChI is InChI=1S/C16H36N.C4H8N2O3/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;5-2(4(8)9)1-3(6)7/h5-16H2,1-4H3;2H,1,5H2,(H2,6,7)(H,8,9)/q+1;/p-1/t;2-/m.0/s1.
What are the key properties of (2S)-2,4-diamino-4-oxobutanoate;tetrabutylazanium?
(2S)-2,4-diamino-4-oxobutanoate;tetrabutylazanium has a molecular weight of 373.58 g/mol, XLogP of 1.94, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-diamino-4-oxobutanoate;tetrabutylazanium is sourced from PubChem (CID 155818037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).