2-amino-3-dodecanoyloxy-3-oxopropanoic acid

C15H27NO5 — CID 135353047

IUPAC2-amino-3-dodecanoyloxy-3-oxopropanoic acid
SMILESCCCCCCCCCCCC(=O)OC(=O)C(N)C(=O)O
InChIInChI=1S/C15H27NO5/c1-2-3-4-5-6-7-8-9-10-11-12(17)21-15(20)13(16)14(18)19/h13H,2-11,16H2,1H3,(H,18,19)
InChIKeyRZFFGIPWDCZBSG-UHFFFAOYSA-N
MW301.38 g/mol
LogP2.39
Rot. Bonds12

About 2-amino-3-dodecanoyloxy-3-oxopropanoic acid

2-amino-3-dodecanoyloxy-3-oxopropanoic acid (PubChem CID 135353047) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is 2-amino-3-dodecanoyloxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-amino-3-dodecanoyloxy-3-oxopropanoic acid
PubChem CID135353047
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name2-amino-3-dodecanoyloxy-3-oxopropanoic acid
SMILESCCCCCCCCCCCC(=O)OC(=O)C(N)C(=O)O
InChIInChI=1S/C15H27NO5/c1-2-3-4-5-6-7-8-9-10-11-12(17)21-15(20)13(16)14(18)19/h13H,2-11,16H2,1H3,(H,18,19)
InChIKeyRZFFGIPWDCZBSG-UHFFFAOYSA-N
XLogP2.39
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.39
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

[(2S)-2-aminopropanoyl] undecanoate
CID 90134834
CID 175702847
CID 175702847
(2S)-2-amino-5-nonanoyloxy-5-oxopentanoic acid
CID 175416934
3-amino-4-decanoyloxy-4-oxobutanoic acid
CID 87121453
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144
henicosanoyl docosanoate
CID 175302110
ditetradecanoyl hexanedioate
CID 175560209
pentadecanoyl hexadecanoate
CID 87499774
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-dodecanoyloxy-3-oxopropanoic acid?
The IUPAC name of 2-amino-3-dodecanoyloxy-3-oxopropanoic acid (CID 135353047) is 2-amino-3-dodecanoyloxy-3-oxopropanoic acid.
What is the SMILES notation for 2-amino-3-dodecanoyloxy-3-oxopropanoic acid?
The canonical SMILES for 2-amino-3-dodecanoyloxy-3-oxopropanoic acid is CCCCCCCCCCCC(=O)OC(=O)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-dodecanoyloxy-3-oxopropanoic acid?
The InChIKey is RZFFGIPWDCZBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO5/c1-2-3-4-5-6-7-8-9-10-11-12(17)21-15(20)13(16)14(18)19/h13H,2-11,16H2,1H3,(H,18,19).
What are the key properties of 2-amino-3-dodecanoyloxy-3-oxopropanoic acid?
2-amino-3-dodecanoyloxy-3-oxopropanoic acid has a molecular weight of 301.38 g/mol, XLogP of 2.39, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-dodecanoyloxy-3-oxopropanoic acid is sourced from PubChem (CID 135353047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).