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

C16H22N2O5 — CID 58262433

IUPAC[(2S)-1-oxo-1-(phenylmethoxyamino)-4-(propanoylamino)butan-2-yl] acetate
SMILESCCC(=O)NCC[C@H](OC(C)=O)C(=O)NOCc1ccccc1
InChIInChI=1S/C16H22N2O5/c1-3-15(20)17-10-9-14(23-12(2)19)16(21)18-22-11-13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3,(H,17,20)(H,18,21)/t14-/m0/s1
InChIKeyMLEPKMMNCUWQDF-AWEZNQCLSA-N
MW322.36 g/mol
LogP1.08
Rot. Bonds9

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

[(2S)-1-oxo-1-(phenylmethoxyamino)-4-(propanoylamino)butan-2-yl] acetate (PubChem CID 58262433) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(phenylmethoxyamino)-4-(propanoylamino)butan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(phenylmethoxyamino)-4-(propanoylamino)butan-2-yl] acetate
PubChem CID58262433
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name[(2S)-1-oxo-1-(phenylmethoxyamino)-4-(propanoylamino)butan-2-yl] acetate
SMILESCCC(=O)NCC[C@H](OC(C)=O)C(=O)NOCc1ccccc1
InChIInChI=1S/C16H22N2O5/c1-3-15(20)17-10-9-14(23-12(2)19)16(21)18-22-11-13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3,(H,17,20)(H,18,21)/t14-/m0/s1
InChIKeyMLEPKMMNCUWQDF-AWEZNQCLSA-N
XLogP1.08
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.08
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

[4-amino-1-oxo-1-(phenylmethoxyamino)butan-2-yl] acetate
CID 143929205
(2R)-2-amino-N-phenylmethoxypropanamide
CID 54406296
(4-oxo-1-phenylhexan-3-yl) acetate
CID 71337403
2-amino-4-phenyl-N-phenylmethoxybutanamide
CID 76637297
2-amino-3-methyl-N-phenylmethoxypentanamide
CID 64974779
2-hydroxy-5-methyl-N-phenylmethoxyhexanamide
CID 174417075
2-(phenylmethoxycarbamoyl)heptanoic acid
CID 87592184
(2R)-N-[(2S)-1-oxo-1-(phenylmethoxyamino)propan-2-yl]-2-phenylbutanamide
CID 57147661
ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate
CID 57483942
(2S)-2-amino-5-(carbamoylamino)-N-phenylmethoxypentanamide
CID 141443223
(2S)-2-amino-N-(3-methylbutyl)-3-phenylpropanamide
CID 10399143
2-bromo-3-methyl-N-phenylmethoxybutanamide
CID 64974144

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(phenylmethoxyamino)-4-(propanoylamino)butan-2-yl] acetate?
The IUPAC name of [(2S)-1-oxo-1-(phenylmethoxyamino)-4-(propanoylamino)butan-2-yl] acetate (CID 58262433) is [(2S)-1-oxo-1-(phenylmethoxyamino)-4-(propanoylamino)butan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(phenylmethoxyamino)-4-(propanoylamino)butan-2-yl] acetate?
The canonical SMILES for [(2S)-1-oxo-1-(phenylmethoxyamino)-4-(propanoylamino)butan-2-yl] acetate is CCC(=O)NCC[C@H](OC(C)=O)C(=O)NOCc1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-(phenylmethoxyamino)-4-(propanoylamino)butan-2-yl] acetate?
The InChIKey is MLEPKMMNCUWQDF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-3-15(20)17-10-9-14(23-12(2)19)16(21)18-22-11-13-7-5-4-6-8-13/h4-8,14H,3,9-11H2,1-2H3,(H,17,20)(H,18,21)/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(phenylmethoxyamino)-4-(propanoylamino)butan-2-yl] acetate?
[(2S)-1-oxo-1-(phenylmethoxyamino)-4-(propanoylamino)butan-2-yl] acetate has a molecular weight of 322.36 g/mol, XLogP of 1.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(phenylmethoxyamino)-4-(propanoylamino)butan-2-yl] acetate is sourced from PubChem (CID 58262433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).