[2-(2-acetylhydrazinyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate

C17H23N3O6 — CID 8848578

IUPAC[2-(2-acetylhydrazinyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCC(=O)NNC(=O)COC(=O)[C@@H](NC(=O)COc1ccccc1)C(C)C
InChIInChI=1S/C17H23N3O6/c1-11(2)16(17(24)26-10-15(23)20-19-12(3)21)18-14(22)9-25-13-7-5-4-6-8-13/h4-8,11,16H,9-10H2,1-3H3,(H,18,22)(H,19,21)(H,20,23)/t16-/m0/s1
InChIKeyXDSNOWREJIRGHG-INIZCTEOSA-N
MW365.39 g/mol
LogP-0.08
Rot. Bonds8

About [2-(2-acetylhydrazinyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate

[2-(2-acetylhydrazinyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate (PubChem CID 8848578) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is [2-(2-acetylhydrazinyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate.

Molecular Properties

Compound Name[2-(2-acetylhydrazinyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
PubChem CID8848578
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Name[2-(2-acetylhydrazinyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
SMILESCC(=O)NNC(=O)COC(=O)[C@@H](NC(=O)COc1ccccc1)C(C)C
InChIInChI=1S/C17H23N3O6/c1-11(2)16(17(24)26-10-15(23)20-19-12(3)21)18-14(22)9-25-13-7-5-4-6-8-13/h4-8,11,16H,9-10H2,1-3H3,(H,18,22)(H,19,21)(H,20,23)/t16-/m0/s1
InChIKeyXDSNOWREJIRGHG-INIZCTEOSA-N
XLogP-0.08
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 8848467
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 11934185
2-phenoxy-N-propan-2-ylacetamide
CID 3614481
3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoic acid
CID 3630383
(2S)-3-methyl-2-[[2-(4-phenoxyphenoxy)acetyl]amino]butanoate
CID 2334236
N'-acetyl-2-(4-phenylphenoxy)acetohydrazide
CID 3274977
N'-(2-phenoxyacetyl)propanehydrazide
CID 4508940
N-(1-aminopropan-2-yl)-2-phenoxyacetamide
CID 63732380
(2S)-3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-phenylbutan-2-yl)butanamide
CID 55944631
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573103
(2S)-2-[[2-(4-benzoylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 119359613
[2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573092

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetylhydrazinyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate?
The IUPAC name of [2-(2-acetylhydrazinyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate (CID 8848578) is [2-(2-acetylhydrazinyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate.
What is the SMILES notation for [2-(2-acetylhydrazinyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate?
The canonical SMILES for [2-(2-acetylhydrazinyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate is CC(=O)NNC(=O)COC(=O)[C@@H](NC(=O)COc1ccccc1)C(C)C.
What is the InChIKey of [2-(2-acetylhydrazinyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate?
The InChIKey is XDSNOWREJIRGHG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-11(2)16(17(24)26-10-15(23)20-19-12(3)21)18-14(22)9-25-13-7-5-4-6-8-13/h4-8,11,16H,9-10H2,1-3H3,(H,18,22)(H,19,21)(H,20,23)/t16-/m0/s1.
What are the key properties of [2-(2-acetylhydrazinyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate?
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate has a molecular weight of 365.39 g/mol, XLogP of -0.08, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetylhydrazinyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate is sourced from PubChem (CID 8848578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).