methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzoyl]amino]propanoate

C22H23BrN2O5 — CID 89048054

IUPACmethyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)CBr)NC(=O)c1ccc(/C=C/c2ccc(CO)cc2)cc1
InChIInChI=1S/C22H23BrN2O5/c1-30-22(29)19(13-24-20(27)12-23)25-21(28)18-10-8-16(9-11-18)3-2-15-4-6-17(14-26)7-5-15/h2-11,19,26H,12-14H2,1H3,(H,24,27)(H,25,28)/b3-2+/t19-/m0/s1
InChIKeyOBEWLDUITOHABC-PHXNAMCJSA-N
MW475.34 g/mol
LogP2.13
Rot. Bonds9

About methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzoyl]amino]propanoate

methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzoyl]amino]propanoate (PubChem CID 89048054) has the molecular formula C22H23BrN2O5 and a molecular weight of 475.34 g/mol. Its IUPAC name is methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzoyl]amino]propanoate
PubChem CID89048054
Molecular FormulaC22H23BrN2O5
Molecular Weight475.34 g/mol
Exact Mass474.08
IUPAC Namemethyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)CBr)NC(=O)c1ccc(/C=C/c2ccc(CO)cc2)cc1
InChIInChI=1S/C22H23BrN2O5/c1-30-22(29)19(13-24-20(27)12-23)25-21(28)18-10-8-16(9-11-18)3-2-15-4-6-17(14-26)7-5-15/h2-11,19,26H,12-14H2,1H3,(H,24,27)(H,25,28)/b3-2+/t19-/m0/s1
InChIKeyOBEWLDUITOHABC-PHXNAMCJSA-N
XLogP2.13
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
CID 59417054
methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate
CID 43407091
methyl (2S)-3-[[2-(dimethylamino)acetyl]amino]-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
CID 59417153
N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzamide
CID 89219792
methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[(E)-4-phenylbut-3-en-1-ynyl]benzoyl]amino]propanoate
CID 87466886
methyl (2S)-3-amino-2-[(4-ethylbenzoyl)amino]propanoate
CID 10586770
ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 144758508
methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(3E,5E,7E)-5,8-dimethyl-9-morpholin-4-ylnona-3,5,7-trien-1-ynyl]benzoyl]amino]propanoate
CID 86643761
4-[(E)-3-methylbut-1-enyl]-N-propan-2-ylbenzamide
CID 59811427
methyl 2-acetamido-3-[[4-(hydroxymethyl)phenyl]methylamino]propanoate
CID 107232568
methyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
CID 59416986
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzoyl]amino]propanoate (CID 89048054) is methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzoyl]amino]propanoate is COC(=O)[C@H](CNC(=O)CBr)NC(=O)c1ccc(/C=C/c2ccc(CO)cc2)cc1.
What is the InChIKey of methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzoyl]amino]propanoate?
The InChIKey is OBEWLDUITOHABC-PHXNAMCJSA-N. The full InChI is InChI=1S/C22H23BrN2O5/c1-30-22(29)19(13-24-20(27)12-23)25-21(28)18-10-8-16(9-11-18)3-2-15-4-6-17(14-26)7-5-15/h2-11,19,26H,12-14H2,1H3,(H,24,27)(H,25,28)/b3-2+/t19-/m0/s1.
What are the key properties of methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzoyl]amino]propanoate?
methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzoyl]amino]propanoate has a molecular weight of 475.34 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzoyl]amino]propanoate is sourced from PubChem (CID 89048054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).