prop-2-enyl 2-[(2-bromoacetyl)amino]-3-phenylpropanoate

C14H16BrNO3 — CID 67861477

IUPACprop-2-enyl 2-[(2-bromoacetyl)amino]-3-phenylpropanoate
SMILESC=CCOC(=O)C(Cc1ccccc1)NC(=O)CBr
InChIInChI=1S/C14H16BrNO3/c1-2-8-19-14(18)12(16-13(17)10-15)9-11-6-4-3-5-7-11/h2-7,12H,1,8-10H2,(H,16,17)
InChIKeyDXESZYNIQGYDCF-UHFFFAOYSA-N
MW326.19 g/mol
LogP1.84
Rot. Bonds7

About prop-2-enyl 2-[(2-bromoacetyl)amino]-3-phenylpropanoate

prop-2-enyl 2-[(2-bromoacetyl)amino]-3-phenylpropanoate (PubChem CID 67861477) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is prop-2-enyl 2-[(2-bromoacetyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2-bromoacetyl)amino]-3-phenylpropanoate
PubChem CID67861477
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Nameprop-2-enyl 2-[(2-bromoacetyl)amino]-3-phenylpropanoate
SMILESC=CCOC(=O)C(Cc1ccccc1)NC(=O)CBr
InChIInChI=1S/C14H16BrNO3/c1-2-8-19-14(18)12(16-13(17)10-15)9-11-6-4-3-5-7-11/h2-7,12H,1,8-10H2,(H,16,17)
InChIKeyDXESZYNIQGYDCF-UHFFFAOYSA-N
XLogP1.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-[(2-bromoacetyl)amino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

prop-2-enyl 2-acetamido-3-phenylpropanoate
CID 67861806
prop-2-enyl 2-(pentanoylamino)-3-phenylpropanoate
CID 67861490
[(2S)-1-oxo-3-phenyl-1-prop-2-enoxypropan-2-yl]carbamodithioic acid
CID 10755288
prop-2-enyl (2R)-2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 40578348
prop-2-enyl 3-phenyl-2-(phenylmethoxyamino)propanoate
CID 87946650
prop-2-enyl (2R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylpropanoate
CID 40626177
carbonic acid;prop-2-enyl 3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
CID 137423914
prop-2-enyl (2S)-2-(naphthalen-1-ylcarbamoylamino)-3-phenylpropanoate
CID 40634959
(2R)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoate
CID 7015060
(2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid
CID 62678160
prop-2-enyl (2S,4R)-4-amino-2-methyl-5-phenylpentanoate
CID 59197617
3-phenyl-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]propanoic acid
CID 20643463

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2-bromoacetyl)amino]-3-phenylpropanoate?
The IUPAC name of prop-2-enyl 2-[(2-bromoacetyl)amino]-3-phenylpropanoate (CID 67861477) is prop-2-enyl 2-[(2-bromoacetyl)amino]-3-phenylpropanoate.
What is the SMILES notation for prop-2-enyl 2-[(2-bromoacetyl)amino]-3-phenylpropanoate?
The canonical SMILES for prop-2-enyl 2-[(2-bromoacetyl)amino]-3-phenylpropanoate is C=CCOC(=O)C(Cc1ccccc1)NC(=O)CBr.
What is the InChIKey of prop-2-enyl 2-[(2-bromoacetyl)amino]-3-phenylpropanoate?
The InChIKey is DXESZYNIQGYDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-2-8-19-14(18)12(16-13(17)10-15)9-11-6-4-3-5-7-11/h2-7,12H,1,8-10H2,(H,16,17).
What are the key properties of prop-2-enyl 2-[(2-bromoacetyl)amino]-3-phenylpropanoate?
prop-2-enyl 2-[(2-bromoacetyl)amino]-3-phenylpropanoate has a molecular weight of 326.19 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(2-bromoacetyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 67861477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).