benzyl (4S)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-aminopentanoate

C25H27N3O6 — CID 69143128

IUPACbenzyl (4S)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-aminopentanoate
SMILESCOC(=O)C(=Cc1ccc(C#N)cc1OC[C@@H](N)CCC(=O)OCc1ccccc1)NC(C)=O
InChIInChI=1S/C25H27N3O6/c1-17(29)28-22(25(31)32-2)13-20-9-8-19(14-26)12-23(20)33-16-21(27)10-11-24(30)34-15-18-6-4-3-5-7-18/h3-9,12-13,21H,10-11,15-16,27H2,1-2H3,(H,28,29)/t21-/m0/s1
InChIKeyXDINANKTAOCAAZ-NRFANRHFSA-N
MW465.51 g/mol
LogP2.44
Rot. Bonds11

About benzyl (4S)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-aminopentanoate

benzyl (4S)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-aminopentanoate (PubChem CID 69143128) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is benzyl (4S)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-aminopentanoate.

Molecular Properties

Compound Namebenzyl (4S)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-aminopentanoate
PubChem CID69143128
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Namebenzyl (4S)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-aminopentanoate
SMILESCOC(=O)C(=Cc1ccc(C#N)cc1OC[C@@H](N)CCC(=O)OCc1ccccc1)NC(C)=O
InChIInChI=1S/C25H27N3O6/c1-17(29)28-22(25(31)32-2)13-20-9-8-19(14-26)12-23(20)33-16-21(27)10-11-24(30)34-15-18-6-4-3-5-7-18/h3-9,12-13,21H,10-11,15-16,27H2,1-2H3,(H,28,29)/t21-/m0/s1
InChIKeyXDINANKTAOCAAZ-NRFANRHFSA-N
XLogP2.44
TPSA140.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl (4R)-5-[2-[(E)-2-acetamido-3-methoxy-3-oxoprop-1-enyl]-5-cyanophenoxy]-4-[[3-(4-cyanophenyl)benzoyl]amino]pentanoate
CID 69144732
benzyl (4R)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-[(3-pyridin-3-ylbenzoyl)amino]pentanoate;2,2,2-trifluoroacetic acid
CID 69143934
benzyl (4R)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-[[3-[4-(diaminomethylideneamino)phenyl]benzoyl]amino]pentanoate;2,2,2-trifluoroacetic acid
CID 69142767
benzyl 3-amino-4-[5-cyano-2-(3-ethoxy-3-oxoprop-1-enyl)phenoxy]butanoate
CID 91353916
benzyl (4S)-4-amino-5-phenylmethoxypentanoate
CID 146536432
benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 27725620
benzyl (4R)-4-[10-(3-cyanophenyl)dec-9-enoylamino]-5-oxo-5-(phenylmethoxyamino)pentanoate
CID 139821432
3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid
CID 174551287
(4-cyanophenyl)methyl 3-phenoxypropanoate
CID 23856865
3-ethyl-4-phenylmethoxybenzonitrile
CID 56984010
benzyl 4-acetyloxy-4-aminobutanoate
CID 138751106
benzyl (4S)-4-amino-6-methyl-5-oxoheptanoate
CID 126547548

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-aminopentanoate?
The IUPAC name of benzyl (4S)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-aminopentanoate (CID 69143128) is benzyl (4S)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-aminopentanoate.
What is the SMILES notation for benzyl (4S)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-aminopentanoate?
The canonical SMILES for benzyl (4S)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-aminopentanoate is COC(=O)C(=Cc1ccc(C#N)cc1OC[C@@H](N)CCC(=O)OCc1ccccc1)NC(C)=O.
What is the InChIKey of benzyl (4S)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-aminopentanoate?
The InChIKey is XDINANKTAOCAAZ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-17(29)28-22(25(31)32-2)13-20-9-8-19(14-26)12-23(20)33-16-21(27)10-11-24(30)34-15-18-6-4-3-5-7-18/h3-9,12-13,21H,10-11,15-16,27H2,1-2H3,(H,28,29)/t21-/m0/s1.
What are the key properties of benzyl (4S)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-aminopentanoate?
benzyl (4S)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-aminopentanoate has a molecular weight of 465.51 g/mol, XLogP of 2.44, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-5-[2-(2-acetamido-3-methoxy-3-oxoprop-1-enyl)-5-cyanophenoxy]-4-aminopentanoate is sourced from PubChem (CID 69143128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).