[(2S)-2,4-diamino-4-oxobutanoyl] dodecanoate

C16H30N2O4 — CID 56994966

IUPAC[(2S)-2,4-diamino-4-oxobutanoyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C16H30N2O4/c1-2-3-4-5-6-7-8-9-10-11-15(20)22-16(21)13(17)12-14(18)19/h13H,2-12,17H2,1H3,(H2,18,19)/t13-/m0/s1
InChIKeyJUYUMLOJJZJGQY-ZDUSSCGKSA-N
MW314.43 g/mol
LogP2.18
Rot. Bonds13

About [(2S)-2,4-diamino-4-oxobutanoyl] dodecanoate

[(2S)-2,4-diamino-4-oxobutanoyl] dodecanoate (PubChem CID 56994966) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is [(2S)-2,4-diamino-4-oxobutanoyl] dodecanoate.

Molecular Properties

Compound Name[(2S)-2,4-diamino-4-oxobutanoyl] dodecanoate
PubChem CID56994966
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Name[(2S)-2,4-diamino-4-oxobutanoyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C16H30N2O4/c1-2-3-4-5-6-7-8-9-10-11-15(20)22-16(21)13(17)12-14(18)19/h13H,2-12,17H2,1H3,(H2,18,19)/t13-/m0/s1
InChIKeyJUYUMLOJJZJGQY-ZDUSSCGKSA-N
XLogP2.18
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-decanoyloxy-4-oxobutanoic acid
CID 87121453
sodium 3-amino-4-hexadecanoyloxy-4-oxobutanoate
CID 155047801
potassium (3S)-3-amino-4-dodecanoyloxy-4-oxobutanoate
CID 87121449
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;octadecanamide
CID 87706708
tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride
CID 175312951
[(2S)-2-aminopropanoyl] undecanoate
CID 90134834
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144
4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate
CID 174825686
CID 175702847
CID 175702847
4-amino-5-dodecanoyloxy-5-oxopentanoic acid;2,5-diamino-5-oxopentanoic acid
CID 126494554

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,4-diamino-4-oxobutanoyl] dodecanoate?
The IUPAC name of [(2S)-2,4-diamino-4-oxobutanoyl] dodecanoate (CID 56994966) is [(2S)-2,4-diamino-4-oxobutanoyl] dodecanoate.
What is the SMILES notation for [(2S)-2,4-diamino-4-oxobutanoyl] dodecanoate?
The canonical SMILES for [(2S)-2,4-diamino-4-oxobutanoyl] dodecanoate is CCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CC(N)=O.
What is the InChIKey of [(2S)-2,4-diamino-4-oxobutanoyl] dodecanoate?
The InChIKey is JUYUMLOJJZJGQY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-2-3-4-5-6-7-8-9-10-11-15(20)22-16(21)13(17)12-14(18)19/h13H,2-12,17H2,1H3,(H2,18,19)/t13-/m0/s1.
What are the key properties of [(2S)-2,4-diamino-4-oxobutanoyl] dodecanoate?
[(2S)-2,4-diamino-4-oxobutanoyl] dodecanoate has a molecular weight of 314.43 g/mol, XLogP of 2.18, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,4-diamino-4-oxobutanoyl] dodecanoate is sourced from PubChem (CID 56994966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).