2,3-diacetyloxy-4-oxo-4-(pentylamino)butanoic acid

C13H21NO7 — CID 82036737

IUPAC2,3-diacetyloxy-4-oxo-4-(pentylamino)butanoic acid
SMILESCCCCCNC(=O)C(OC(C)=O)C(OC(C)=O)C(=O)O
InChIInChI=1S/C13H21NO7/c1-4-5-6-7-14-12(17)10(20-8(2)15)11(13(18)19)21-9(3)16/h10-11H,4-7H2,1-3H3,(H,14,17)(H,18,19)
InChIKeySNYYFJIRRAFZJO-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.24
Rot. Bonds9

About 2,3-diacetyloxy-4-oxo-4-(pentylamino)butanoic acid

2,3-diacetyloxy-4-oxo-4-(pentylamino)butanoic acid (PubChem CID 82036737) has the molecular formula C13H21NO7 and a molecular weight of 303.31 g/mol. Its IUPAC name is 2,3-diacetyloxy-4-oxo-4-(pentylamino)butanoic acid.

Molecular Properties

Compound Name2,3-diacetyloxy-4-oxo-4-(pentylamino)butanoic acid
PubChem CID82036737
Molecular FormulaC13H21NO7
Molecular Weight303.31 g/mol
Exact Mass303.13
IUPAC Name2,3-diacetyloxy-4-oxo-4-(pentylamino)butanoic acid
SMILESCCCCCNC(=O)C(OC(C)=O)C(OC(C)=O)C(=O)O
InChIInChI=1S/C13H21NO7/c1-4-5-6-7-14-12(17)10(20-8(2)15)11(13(18)19)21-9(3)16/h10-11H,4-7H2,1-3H3,(H,14,17)(H,18,19)
InChIKeySNYYFJIRRAFZJO-UHFFFAOYSA-N
XLogP0.24
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(octylamino)-1-oxohexan-2-yl] acetate
CID 100936346
(2R,3R)-2,3-diacetyloxybutanedioic acid
CID 2060943
2-acetyloxy-3-ethylpentadecanoic acid
CID 57359869
(2R,3R)-2,3-diacetyloxy-4-[[(2R)-1-hydroxy-4-methylpentan-2-yl]amino]-4-oxobutanoic acid
CID 16743131
(2R,3R)-N,N'-dihexyl-2,3-dihydroxybutanediamide
CID 11392932
N-hexyl-2-[1-(hexylamino)-1-oxopropan-2-yl]oxypropanamide
CID 175959027
(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid
CID 88514645
(3R)-3-acetyloxynonanoic acid
CID 54016264
2,3,4,5-tetrahydroxy-6-(nonylamino)-6-oxohexanoic acid
CID 138523374
N-nonadecylacetamide
CID 54574805
N-hexylacetamide
CID 24129
N-pentadecylacetamide
CID 12009452

Frequently Asked Questions

What is the IUPAC name of 2,3-diacetyloxy-4-oxo-4-(pentylamino)butanoic acid?
The IUPAC name of 2,3-diacetyloxy-4-oxo-4-(pentylamino)butanoic acid (CID 82036737) is 2,3-diacetyloxy-4-oxo-4-(pentylamino)butanoic acid.
What is the SMILES notation for 2,3-diacetyloxy-4-oxo-4-(pentylamino)butanoic acid?
The canonical SMILES for 2,3-diacetyloxy-4-oxo-4-(pentylamino)butanoic acid is CCCCCNC(=O)C(OC(C)=O)C(OC(C)=O)C(=O)O.
What is the InChIKey of 2,3-diacetyloxy-4-oxo-4-(pentylamino)butanoic acid?
The InChIKey is SNYYFJIRRAFZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO7/c1-4-5-6-7-14-12(17)10(20-8(2)15)11(13(18)19)21-9(3)16/h10-11H,4-7H2,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 2,3-diacetyloxy-4-oxo-4-(pentylamino)butanoic acid?
2,3-diacetyloxy-4-oxo-4-(pentylamino)butanoic acid has a molecular weight of 303.31 g/mol, XLogP of 0.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diacetyloxy-4-oxo-4-(pentylamino)butanoic acid is sourced from PubChem (CID 82036737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).