[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-3-(2-bromophenyl)prop-2-enoate

C20H20BrNO3 — CID 7881925

IUPAC[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-3-(2-bromophenyl)prop-2-enoate
SMILESC[C@@H](CNC(=O)COC(=O)/C=C/c1ccccc1Br)c1ccccc1
InChIInChI=1S/C20H20BrNO3/c1-15(16-7-3-2-4-8-16)13-22-19(23)14-25-20(24)12-11-17-9-5-6-10-18(17)21/h2-12,15H,13-14H2,1H3,(H,22,23)/b12-11+/t15-/m0/s1
InChIKeyXBSRQZNKLTXVDU-RUMSDORHSA-N
MW402.29 g/mol
LogP3.93
Rot. Bonds7

About [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-3-(2-bromophenyl)prop-2-enoate

[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-3-(2-bromophenyl)prop-2-enoate (PubChem CID 7881925) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-3-(2-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-3-(2-bromophenyl)prop-2-enoate
PubChem CID7881925
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Name[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-3-(2-bromophenyl)prop-2-enoate
SMILESC[C@@H](CNC(=O)COC(=O)/C=C/c1ccccc1Br)c1ccccc1
InChIInChI=1S/C20H20BrNO3/c1-15(16-7-3-2-4-8-16)13-22-19(23)14-25-20(24)12-11-17-9-5-6-10-18(17)21/h2-12,15H,13-14H2,1H3,(H,22,23)/b12-11+/t15-/m0/s1
InChIKeyXBSRQZNKLTXVDU-RUMSDORHSA-N
XLogP3.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849615
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849617
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187373
[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8568590
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355478
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7881949
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622748
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721555
[2-(2-methylpropylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 71953961
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882145
[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882227
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 7882158

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-3-(2-bromophenyl)prop-2-enoate (CID 7881925) is [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-3-(2-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-3-(2-bromophenyl)prop-2-enoate is C[C@@H](CNC(=O)COC(=O)/C=C/c1ccccc1Br)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
The InChIKey is XBSRQZNKLTXVDU-RUMSDORHSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-15(16-7-3-2-4-8-16)13-22-19(23)14-25-20(24)12-11-17-9-5-6-10-18(17)21/h2-12,15H,13-14H2,1H3,(H,22,23)/b12-11+/t15-/m0/s1.
What are the key properties of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-3-(2-bromophenyl)prop-2-enoate?
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-3-(2-bromophenyl)prop-2-enoate has a molecular weight of 402.29 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-3-(2-bromophenyl)prop-2-enoate is sourced from PubChem (CID 7881925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).