[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate

C21H23N3O5 — CID 8939651

IUPAC[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](CC(=O)O[C@@H](C)C(=O)NNC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23N3O5/c1-14(20(27)23-24-21(28)17-11-7-4-8-12-17)29-19(26)13-18(22-15(2)25)16-9-5-3-6-10-16/h3-12,14,18H,13H2,1-2H3,(H,22,25)(H,23,27)(H,24,28)/t14-,18-/m0/s1
InChIKeyYYWUYXWWSLGIKL-KSSFIOAISA-N
MW397.43 g/mol
LogP1.65
Rot. Bonds7

About [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate

[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate (PubChem CID 8939651) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
PubChem CID8939651
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](CC(=O)O[C@@H](C)C(=O)NNC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23N3O5/c1-14(20(27)23-24-21(28)17-11-7-4-8-12-17)29-19(26)13-18(22-15(2)25)16-9-5-3-6-10-16/h3-12,14,18H,13H2,1-2H3,(H,22,25)(H,23,27)(H,24,28)/t14-,18-/m0/s1
InChIKeyYYWUYXWWSLGIKL-KSSFIOAISA-N
XLogP1.65
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3,3-diphenylpropanoate
CID 8936003
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132531
[(2R)-1-amino-1-oxopropan-2-yl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132707
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132735
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] propanoate
CID 8864955
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (3R)-3-benzamido-3-phenylpropanoate
CID 8734827
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132731
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-3-benzamido-3-phenylpropanoate
CID 7214921
N-[3-oxo-1-phenyl-3-[2-(4-propan-2-yloxybenzoyl)hydrazinyl]propyl]acetamide
CID 4791195
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132754
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132755
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132745

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate?
The IUPAC name of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate (CID 8939651) is [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate.
What is the SMILES notation for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate?
The canonical SMILES for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate is CC(=O)N[C@@H](CC(=O)O[C@@H](C)C(=O)NNC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate?
The InChIKey is YYWUYXWWSLGIKL-KSSFIOAISA-N. The full InChI is InChI=1S/C21H23N3O5/c1-14(20(27)23-24-21(28)17-11-7-4-8-12-17)29-19(26)13-18(22-15(2)25)16-9-5-3-6-10-16/h3-12,14,18H,13H2,1-2H3,(H,22,25)(H,23,27)(H,24,28)/t14-,18-/m0/s1.
What are the key properties of [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate?
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate has a molecular weight of 397.43 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 8939651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).