(1-acetamido-3-oxobutan-2-yl) acetate

C8H13NO4 — CID 139892418

IUPAC(1-acetamido-3-oxobutan-2-yl) acetate
SMILESCC(=O)NCC(OC(C)=O)C(C)=O
InChIInChI=1S/C8H13NO4/c1-5(10)8(13-7(3)12)4-9-6(2)11/h8H,4H2,1-3H3,(H,9,11)
InChIKeyCNCXPDDTGFKSME-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.36
Rot. Bonds4

About (1-acetamido-3-oxobutan-2-yl) acetate

(1-acetamido-3-oxobutan-2-yl) acetate (PubChem CID 139892418) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (1-acetamido-3-oxobutan-2-yl) acetate.

Molecular Properties

Compound Name(1-acetamido-3-oxobutan-2-yl) acetate
PubChem CID139892418
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(1-acetamido-3-oxobutan-2-yl) acetate
SMILESCC(=O)NCC(OC(C)=O)C(C)=O
InChIInChI=1S/C8H13NO4/c1-5(10)8(13-7(3)12)4-9-6(2)11/h8H,4H2,1-3H3,(H,9,11)
InChIKeyCNCXPDDTGFKSME-UHFFFAOYSA-N
XLogP-0.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1-acetamido-3-oxobutan-2-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-acetamido-3-bromopropan-2-yl] acetate
CID 20779854
[1-acetamido-3-(ethylamino)propan-2-yl] acetate
CID 123458946
N-(3-acetamido-2-methylpropyl)acetamide
CID 20588188
(1-ethoxy-3-oxobutan-2-yl) acetate
CID 174525276
ethane;N-(2-methylpropyl)acetamide
CID 142232237
[1-[2-(2-methoxypropanoylamino)ethylamino]-1-oxopropan-2-yl] acetate
CID 59722273
[(3S)-2-oxooctan-3-yl] acetate
CID 134963991
N-[(2S)-2-(methylamino)-3-oxobutyl]acetamide
CID 142343906
N-(2-methoxypropyl)acetamide
CID 90876780
[(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate
CID 14954517
[(2R)-1-acetamido-3-[24-[[(2S)-3-acetamido-2-acetyloxypropyl]-acetylamino]tetracosyl-acetylamino]propan-2-yl] acetate
CID 162916697
1-acetamidobutan-2-yl propanoate
CID 143006840

Frequently Asked Questions

What is the IUPAC name of (1-acetamido-3-oxobutan-2-yl) acetate?
The IUPAC name of (1-acetamido-3-oxobutan-2-yl) acetate (CID 139892418) is (1-acetamido-3-oxobutan-2-yl) acetate.
What is the SMILES notation for (1-acetamido-3-oxobutan-2-yl) acetate?
The canonical SMILES for (1-acetamido-3-oxobutan-2-yl) acetate is CC(=O)NCC(OC(C)=O)C(C)=O.
What is the InChIKey of (1-acetamido-3-oxobutan-2-yl) acetate?
The InChIKey is CNCXPDDTGFKSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(10)8(13-7(3)12)4-9-6(2)11/h8H,4H2,1-3H3,(H,9,11).
What are the key properties of (1-acetamido-3-oxobutan-2-yl) acetate?
(1-acetamido-3-oxobutan-2-yl) acetate has a molecular weight of 187.19 g/mol, XLogP of -0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetamido-3-oxobutan-2-yl) acetate is sourced from PubChem (CID 139892418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).