phenyl (3S)-3-acetamido-2-oxopentanimidate

C13H16N2O3 — CID 142820229

IUPACphenyl (3S)-3-acetamido-2-oxopentanimidate
SMILES[H]/N=C(/Oc1ccccc1)C(=O)[C@H](CC)NC(C)=O
InChIInChI=1S/C13H16N2O3/c1-3-11(15-9(2)16)12(17)13(14)18-10-7-5-4-6-8-10/h4-8,11,14H,3H2,1-2H3,(H,15,16)/b14-13+/t11-/m0/s1
InChIKeyWCSCNZIBBCLMMB-JKJHPVACSA-N
MW248.28 g/mol
LogP1.53
Rot. Bonds5

About phenyl (3S)-3-acetamido-2-oxopentanimidate

phenyl (3S)-3-acetamido-2-oxopentanimidate (PubChem CID 142820229) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is phenyl (3S)-3-acetamido-2-oxopentanimidate.

Molecular Properties

Compound Namephenyl (3S)-3-acetamido-2-oxopentanimidate
PubChem CID142820229
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namephenyl (3S)-3-acetamido-2-oxopentanimidate
SMILES[H]/N=C(/Oc1ccccc1)C(=O)[C@H](CC)NC(C)=O
InChIInChI=1S/C13H16N2O3/c1-3-11(15-9(2)16)12(17)13(14)18-10-7-5-4-6-8-10/h4-8,11,14H,3H2,1-2H3,(H,15,16)/b14-13+/t11-/m0/s1
InChIKeyWCSCNZIBBCLMMB-JKJHPVACSA-N
XLogP1.53
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

phenyl N-(1-amino-1-sulfanylidenebutan-2-yl)carbamate
CID 61124407
ethane;methyl phenyl carbonate
CID 91113838
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
diphenyl carbonate;ethoxyethane
CID 67230205
[(2S)-butan-2-yl] (2S)-2-acetamido-3-phenylpropanoate
CID 90680450
propyl 3-imino-2-(phenoxycarbonylcarbamothioyl)butanoate
CID 21426804
3-(2-phenoxyethylamino)pentan-2-one
CID 173170118
phenyl 2-ethoxyiminopropanoate
CID 175344932
[pentan-3-yl(phenoxycarbonyloxy)amino] phenyl carbonate
CID 88728629
phenyl 3-bromo-2-methylpentanoate
CID 151877652
2-acetamidobutanoic acid;ethane;methanol
CID 143023346

Frequently Asked Questions

What is the IUPAC name of phenyl (3S)-3-acetamido-2-oxopentanimidate?
The IUPAC name of phenyl (3S)-3-acetamido-2-oxopentanimidate (CID 142820229) is phenyl (3S)-3-acetamido-2-oxopentanimidate.
What is the SMILES notation for phenyl (3S)-3-acetamido-2-oxopentanimidate?
The canonical SMILES for phenyl (3S)-3-acetamido-2-oxopentanimidate is [H]/N=C(/Oc1ccccc1)C(=O)[C@H](CC)NC(C)=O.
What is the InChIKey of phenyl (3S)-3-acetamido-2-oxopentanimidate?
The InChIKey is WCSCNZIBBCLMMB-JKJHPVACSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-11(15-9(2)16)12(17)13(14)18-10-7-5-4-6-8-10/h4-8,11,14H,3H2,1-2H3,(H,15,16)/b14-13+/t11-/m0/s1.
What are the key properties of phenyl (3S)-3-acetamido-2-oxopentanimidate?
phenyl (3S)-3-acetamido-2-oxopentanimidate has a molecular weight of 248.28 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3S)-3-acetamido-2-oxopentanimidate is sourced from PubChem (CID 142820229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).