[4-amino-1-oxo-1-(phenylmethoxyamino)butan-2-yl] acetate

C13H18N2O4 — CID 143929205

IUPAC[4-amino-1-oxo-1-(phenylmethoxyamino)butan-2-yl] acetate
SMILESCC(=O)OC(CCN)C(=O)NOCc1ccccc1
InChIInChI=1S/C13H18N2O4/c1-10(16)19-12(7-8-14)13(17)15-18-9-11-5-3-2-4-6-11/h2-6,12H,7-9,14H2,1H3,(H,15,17)
InChIKeyRRKZNCDCWDHFNK-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.51
Rot. Bonds7

About [4-amino-1-oxo-1-(phenylmethoxyamino)butan-2-yl] acetate

[4-amino-1-oxo-1-(phenylmethoxyamino)butan-2-yl] acetate (PubChem CID 143929205) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is [4-amino-1-oxo-1-(phenylmethoxyamino)butan-2-yl] acetate.

Molecular Properties

Compound Name[4-amino-1-oxo-1-(phenylmethoxyamino)butan-2-yl] acetate
PubChem CID143929205
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name[4-amino-1-oxo-1-(phenylmethoxyamino)butan-2-yl] acetate
SMILESCC(=O)OC(CCN)C(=O)NOCc1ccccc1
InChIInChI=1S/C13H18N2O4/c1-10(16)19-12(7-8-14)13(17)15-18-9-11-5-3-2-4-6-11/h2-6,12H,7-9,14H2,1H3,(H,15,17)
InChIKeyRRKZNCDCWDHFNK-UHFFFAOYSA-N
XLogP0.51
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-(phenylmethoxyamino)-4-(propanoylamino)butan-2-yl] acetate
CID 58262433
5-amino-2-methyl-N-phenylmethoxypentanamide
CID 104685201
(2R)-2-amino-N-phenylmethoxypropanamide
CID 54406296
2-amino-4-phenyl-N-phenylmethoxybutanamide
CID 76637297
2-hydroxy-5-methyl-N-phenylmethoxyhexanamide
CID 174417075
2-bromo-3-methyl-N-phenylmethoxybutanamide
CID 64974144
2-amino-2-phenyl-N-phenylmethoxyacetamide
CID 64974988
2-amino-3-methyl-N-phenylmethoxypentanamide
CID 64974779
2-(phenylmethoxycarbamoyl)heptanoic acid
CID 87592184
ethane;(3-oxo-1-phenylbutan-2-yl) acetate
CID 143592709
[1-oxo-1-[1-oxo-1-[1-oxo-1-(1-oxo-1-phenylmethoxypropan-2-yl)oxypropan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-acetyloxypropanoate
CID 126688958
2,3,4-trihydroxy-N-phenylmethoxybutanamide
CID 130149986

Frequently Asked Questions

What is the IUPAC name of [4-amino-1-oxo-1-(phenylmethoxyamino)butan-2-yl] acetate?
The IUPAC name of [4-amino-1-oxo-1-(phenylmethoxyamino)butan-2-yl] acetate (CID 143929205) is [4-amino-1-oxo-1-(phenylmethoxyamino)butan-2-yl] acetate.
What is the SMILES notation for [4-amino-1-oxo-1-(phenylmethoxyamino)butan-2-yl] acetate?
The canonical SMILES for [4-amino-1-oxo-1-(phenylmethoxyamino)butan-2-yl] acetate is CC(=O)OC(CCN)C(=O)NOCc1ccccc1.
What is the InChIKey of [4-amino-1-oxo-1-(phenylmethoxyamino)butan-2-yl] acetate?
The InChIKey is RRKZNCDCWDHFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-10(16)19-12(7-8-14)13(17)15-18-9-11-5-3-2-4-6-11/h2-6,12H,7-9,14H2,1H3,(H,15,17).
What are the key properties of [4-amino-1-oxo-1-(phenylmethoxyamino)butan-2-yl] acetate?
[4-amino-1-oxo-1-(phenylmethoxyamino)butan-2-yl] acetate has a molecular weight of 266.30 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-oxo-1-(phenylmethoxyamino)butan-2-yl] acetate is sourced from PubChem (CID 143929205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).