1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate

C20H37NO5 — CID 135151678

IUPAC1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate
SMILESCCCCCCCCCCCCCC(=O)OC(=O)CCC(N)C(=O)OC
InChIInChI=1S/C20H37NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)26-19(23)16-15-17(21)20(24)25-2/h17H,3-16,21H2,1-2H3
InChIKeyKLEBNFUOYQDWCH-UHFFFAOYSA-N
MW371.52 g/mol
LogP4.04
Rot. Bonds16

About 1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate

1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate (PubChem CID 135151678) has the molecular formula C20H37NO5 and a molecular weight of 371.52 g/mol. Its IUPAC name is 1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate.

Molecular Properties

Compound Name1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate
PubChem CID135151678
Molecular FormulaC20H37NO5
Molecular Weight371.52 g/mol
Exact Mass371.27
IUPAC Name1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate
SMILESCCCCCCCCCCCCCC(=O)OC(=O)CCC(N)C(=O)OC
InChIInChI=1S/C20H37NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)26-19(23)16-15-17(21)20(24)25-2/h17H,3-16,21H2,1-2H3
InChIKeyKLEBNFUOYQDWCH-UHFFFAOYSA-N
XLogP4.04
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-O-hexanoyl 1-O-methyl (2S)-2-aminopentanedioate
CID 135151670
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
(2S)-2-amino-5-nonanoyloxy-5-oxopentanoic acid
CID 175416934
tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride
CID 175312951
1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate
CID 174825686
sodium (2R)-2-amino-5-oxo-5-tetradecanoyloxypentanoate
CID 87959337
sodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride
CID 175545509
methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
methyl 2-aminoheptadecanoate
CID 140839752
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144
4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate?
The IUPAC name of 1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate (CID 135151678) is 1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate.
What is the SMILES notation for 1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate?
The canonical SMILES for 1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate is CCCCCCCCCCCCCC(=O)OC(=O)CCC(N)C(=O)OC.
What is the InChIKey of 1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate?
The InChIKey is KLEBNFUOYQDWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)26-19(23)16-15-17(21)20(24)25-2/h17H,3-16,21H2,1-2H3.
What are the key properties of 1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate?
1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate has a molecular weight of 371.52 g/mol, XLogP of 4.04, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 5-O-tetradecanoyl 2-aminopentanedioate is sourced from PubChem (CID 135151678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).