[2-acetyloxy-4-(1-amino-1-oxobutan-2-yl)phenyl] acetate

C14H17NO5 — CID 139641545

IUPAC[2-acetyloxy-4-(1-amino-1-oxobutan-2-yl)phenyl] acetate
SMILESCCC(C(N)=O)c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C14H17NO5/c1-4-11(14(15)18)10-5-6-12(19-8(2)16)13(7-10)20-9(3)17/h5-7,11H,4H2,1-3H3,(H2,15,18)
InChIKeyIXTNEZDKFXTNCJ-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.52
Rot. Bonds5

About [2-acetyloxy-4-(1-amino-1-oxobutan-2-yl)phenyl] acetate

[2-acetyloxy-4-(1-amino-1-oxobutan-2-yl)phenyl] acetate (PubChem CID 139641545) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is [2-acetyloxy-4-(1-amino-1-oxobutan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-(1-amino-1-oxobutan-2-yl)phenyl] acetate
PubChem CID139641545
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name[2-acetyloxy-4-(1-amino-1-oxobutan-2-yl)phenyl] acetate
SMILESCCC(C(N)=O)c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C14H17NO5/c1-4-11(14(15)18)10-5-6-12(19-8(2)16)13(7-10)20-9(3)17/h5-7,11H,4H2,1-3H3,(H2,15,18)
InChIKeyIXTNEZDKFXTNCJ-UHFFFAOYSA-N
XLogP1.52
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[(1R)-1-amino-2-hydroxyethyl]-2-methoxyphenyl] acetate
CID 66514971
2-bromo-2-(3,4-diacetyloxyphenyl)acetic acid
CID 14050771
[2-acetyloxy-4-[cyano(hydroxy)methyl]phenyl] acetate
CID 154122204
(2S)-2-(4-chlorophenyl)butanamide
CID 174406593
[2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate
CID 22987256
(2R)-2-phenylbutanamide
CID 139147476
(2S)-2-amino-3-(3,4-diacetyloxyphenyl)-4-methyl-5-(2-methylbutoxycarbonyloxy)pentanoic acid
CID 66944811
ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate
CID 171243336
[4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230487
[4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230459
[4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate
CID 539820
[2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate
CID 100971541

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-(1-amino-1-oxobutan-2-yl)phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-(1-amino-1-oxobutan-2-yl)phenyl] acetate (CID 139641545) is [2-acetyloxy-4-(1-amino-1-oxobutan-2-yl)phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-(1-amino-1-oxobutan-2-yl)phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-(1-amino-1-oxobutan-2-yl)phenyl] acetate is CCC(C(N)=O)c1ccc(OC(C)=O)c(OC(C)=O)c1.
What is the InChIKey of [2-acetyloxy-4-(1-amino-1-oxobutan-2-yl)phenyl] acetate?
The InChIKey is IXTNEZDKFXTNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-4-11(14(15)18)10-5-6-12(19-8(2)16)13(7-10)20-9(3)17/h5-7,11H,4H2,1-3H3,(H2,15,18).
What are the key properties of [2-acetyloxy-4-(1-amino-1-oxobutan-2-yl)phenyl] acetate?
[2-acetyloxy-4-(1-amino-1-oxobutan-2-yl)phenyl] acetate has a molecular weight of 279.29 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-(1-amino-1-oxobutan-2-yl)phenyl] acetate is sourced from PubChem (CID 139641545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).