(3-amino-4-oxobutan-2-yl) acetate

C6H11NO3 — CID 22368175

IUPAC(3-amino-4-oxobutan-2-yl) acetate
SMILESCC(=O)OC(C)C(N)C=O
InChIInChI=1S/C6H11NO3/c1-4(6(7)3-8)10-5(2)9/h3-4,6H,7H2,1-2H3
InChIKeyLWCARGSGFWWWTB-UHFFFAOYSA-N
MW145.16 g/mol
LogP-0.54
Rot. Bonds3

About (3-amino-4-oxobutan-2-yl) acetate

(3-amino-4-oxobutan-2-yl) acetate (PubChem CID 22368175) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is (3-amino-4-oxobutan-2-yl) acetate.

Molecular Properties

Compound Name(3-amino-4-oxobutan-2-yl) acetate
PubChem CID22368175
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Name(3-amino-4-oxobutan-2-yl) acetate
SMILESCC(=O)OC(C)C(N)C=O
InChIInChI=1S/C6H11NO3/c1-4(6(7)3-8)10-5(2)9/h3-4,6H,7H2,1-2H3
InChIKeyLWCARGSGFWWWTB-UHFFFAOYSA-N
XLogP-0.54
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-acetyloxy-2-aminobutanoic acid
CID 87141229
[(2R,3S,4S,5S)-4-acetamido-3,5-diacetyloxy-6-oxohexan-2-yl] acetate
CID 90479355
[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
[(E,2R,5R)-5-acetyloxyhex-3-en-2-yl] acetate
CID 166437845
[(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate
CID 141317796
[(2R,3S,4R,5S)-2,3,4-triacetyloxy-5-amino-6-oxohexyl] acetate
CID 132966946
3-fluorobutan-2-yl acetate
CID 15210783
(3-methylsulfanyl-1-oxobutan-2-yl) acetate
CID 57263200
[(2S,3S,4R)-4-hydroxy-2-methyl-1-oxopentan-3-yl] acetate
CID 131863701
methyl 2-acetyloxy-3-oxopropanoate
CID 14149598
(1-chloro-1-hydroxypropan-2-yl) acetate
CID 87865269
[(2R,3R,4R,5R)-4-acetamido-2,5-dihydroxy-6-oxohexan-3-yl] acetate
CID 101228585

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-oxobutan-2-yl) acetate?
The IUPAC name of (3-amino-4-oxobutan-2-yl) acetate (CID 22368175) is (3-amino-4-oxobutan-2-yl) acetate.
What is the SMILES notation for (3-amino-4-oxobutan-2-yl) acetate?
The canonical SMILES for (3-amino-4-oxobutan-2-yl) acetate is CC(=O)OC(C)C(N)C=O.
What is the InChIKey of (3-amino-4-oxobutan-2-yl) acetate?
The InChIKey is LWCARGSGFWWWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3/c1-4(6(7)3-8)10-5(2)9/h3-4,6H,7H2,1-2H3.
What are the key properties of (3-amino-4-oxobutan-2-yl) acetate?
(3-amino-4-oxobutan-2-yl) acetate has a molecular weight of 145.16 g/mol, XLogP of -0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-oxobutan-2-yl) acetate is sourced from PubChem (CID 22368175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).