methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate

C24H23BrN2O5 — CID 59417054

IUPACmethyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)CBr)NC(=O)c1ccc(C#C/C=C/c2ccc(CO)cc2)cc1
InChIInChI=1S/C24H23BrN2O5/c1-32-24(31)21(15-26-22(29)14-25)27-23(30)20-12-10-18(11-13-20)5-3-2-4-17-6-8-19(16-28)9-7-17/h2,4,6-13,21,28H,14-16H2,1H3,(H,26,29)(H,27,30)/b4-2+/t21-/m0/s1
InChIKeyXQZXBQVCNZGFEB-XAFBZQIESA-N
MW499.36 g/mol
LogP2.03
Rot. Bonds8

About methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate

methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate (PubChem CID 59417054) has the molecular formula C24H23BrN2O5 and a molecular weight of 499.36 g/mol. Its IUPAC name is methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
PubChem CID59417054
Molecular FormulaC24H23BrN2O5
Molecular Weight499.36 g/mol
Exact Mass498.08
IUPAC Namemethyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](CNC(=O)CBr)NC(=O)c1ccc(C#C/C=C/c2ccc(CO)cc2)cc1
InChIInChI=1S/C24H23BrN2O5/c1-32-24(31)21(15-26-22(29)14-25)27-23(30)20-12-10-18(11-13-20)5-3-2-4-17-6-8-19(16-28)9-7-17/h2,4,6-13,21,28H,14-16H2,1H3,(H,26,29)(H,27,30)/b4-2+/t21-/m0/s1
InChIKeyXQZXBQVCNZGFEB-XAFBZQIESA-N
XLogP2.03
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-2-[4-(hydroxymethyl)phenyl]ethenyl]benzoyl]amino]propanoate
CID 89048054
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-[[2-(dimethylamino)acetyl]amino]-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
CID 59417153
methyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
CID 59416986
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
methyl 3-hydroxy-2-[[4-(hydroxymethyl)benzoyl]amino]propanoate
CID 43407091
methyl 2-[[[4-[(E)-4-(4-formylphenyl)but-3-en-1-ynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate
CID 142766686
methyl (2S,3R)-2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]amino]-3-hydroxybutanoate
CID 59417429
tert-butyl N-[(2S)-3-(hydroxyamino)-2-[[4-[(Z)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]-3-oxopropyl]carbamate
CID 59417134
ethyl 4-[(E)-4-[4-(methoxymethyl)phenyl]but-3-en-1-ynyl]benzoate
CID 140780675
methyl (2S)-3-amino-2-[[4-(5-hydroxypent-3-en-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 123373261
methyl 2-[(4-ethynylbenzoyl)amino]-3-hydroxypropanoate
CID 123386336

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate (CID 59417054) is methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate is COC(=O)[C@H](CNC(=O)CBr)NC(=O)c1ccc(C#C/C=C/c2ccc(CO)cc2)cc1.
What is the InChIKey of methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate?
The InChIKey is XQZXBQVCNZGFEB-XAFBZQIESA-N. The full InChI is InChI=1S/C24H23BrN2O5/c1-32-24(31)21(15-26-22(29)14-25)27-23(30)20-12-10-18(11-13-20)5-3-2-4-17-6-8-19(16-28)9-7-17/h2,4,6-13,21,28H,14-16H2,1H3,(H,26,29)(H,27,30)/b4-2+/t21-/m0/s1.
What are the key properties of methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate?
methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate has a molecular weight of 499.36 g/mol, XLogP of 2.03, 8 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)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate is sourced from PubChem (CID 59417054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).