1-O-(acetyloxymethyl) 5-O-butyl (3S)-3-aminopentanedioate

C12H21NO6 — CID 90396455

IUPAC1-O-(acetyloxymethyl) 5-O-butyl (3S)-3-aminopentanedioate
SMILESCCCCOC(=O)C[C@H](N)CC(=O)OCOC(C)=O
InChIInChI=1S/C12H21NO6/c1-3-4-5-17-11(15)6-10(13)7-12(16)19-8-18-9(2)14/h10H,3-8,13H2,1-2H3/t10-/m0/s1
InChIKeyQLAOXYLYMFOONX-JTQLQIEISA-N
MW275.30 g/mol
LogP0.50
Rot. Bonds9

About 1-O-(acetyloxymethyl) 5-O-butyl (3S)-3-aminopentanedioate

1-O-(acetyloxymethyl) 5-O-butyl (3S)-3-aminopentanedioate (PubChem CID 90396455) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is 1-O-(acetyloxymethyl) 5-O-butyl (3S)-3-aminopentanedioate.

Molecular Properties

Compound Name1-O-(acetyloxymethyl) 5-O-butyl (3S)-3-aminopentanedioate
PubChem CID90396455
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name1-O-(acetyloxymethyl) 5-O-butyl (3S)-3-aminopentanedioate
SMILESCCCCOC(=O)C[C@H](N)CC(=O)OCOC(C)=O
InChIInChI=1S/C12H21NO6/c1-3-4-5-17-11(15)6-10(13)7-12(16)19-8-18-9(2)14/h10H,3-8,13H2,1-2H3/t10-/m0/s1
InChIKeyQLAOXYLYMFOONX-JTQLQIEISA-N
XLogP0.50
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-O-(acetyloxymethyl) 5-O-butyl (3S)-3-aminopentanedioate?
The IUPAC name of 1-O-(acetyloxymethyl) 5-O-butyl (3S)-3-aminopentanedioate (CID 90396455) is 1-O-(acetyloxymethyl) 5-O-butyl (3S)-3-aminopentanedioate.
What is the SMILES notation for 1-O-(acetyloxymethyl) 5-O-butyl (3S)-3-aminopentanedioate?
The canonical SMILES for 1-O-(acetyloxymethyl) 5-O-butyl (3S)-3-aminopentanedioate is CCCCOC(=O)C[C@H](N)CC(=O)OCOC(C)=O.
What is the InChIKey of 1-O-(acetyloxymethyl) 5-O-butyl (3S)-3-aminopentanedioate?
The InChIKey is QLAOXYLYMFOONX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO6/c1-3-4-5-17-11(15)6-10(13)7-12(16)19-8-18-9(2)14/h10H,3-8,13H2,1-2H3/t10-/m0/s1.
What are the key properties of 1-O-(acetyloxymethyl) 5-O-butyl (3S)-3-aminopentanedioate?
1-O-(acetyloxymethyl) 5-O-butyl (3S)-3-aminopentanedioate has a molecular weight of 275.30 g/mol, XLogP of 0.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(acetyloxymethyl) 5-O-butyl (3S)-3-aminopentanedioate is sourced from PubChem (CID 90396455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).