[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate

C17H22BrNO5 — CID 8656077

IUPAC[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
SMILESCCC[C@H](C)NC(=O)COC(=O)/C=C/c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C17H22BrNO5/c1-4-5-11(2)19-15(20)10-24-16(21)7-6-12-8-13(18)17(22)14(9-12)23-3/h6-9,11,22H,4-5,10H2,1-3H3,(H,19,20)/b7-6+/t11-/m0/s1
InChIKeyLHYCPWIRBNRHKH-MLRMMBSGSA-N
MW400.27 g/mol
LogP3.02
Rot. Bonds8

About [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate

[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate (PubChem CID 8656077) has the molecular formula C17H22BrNO5 and a molecular weight of 400.27 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
PubChem CID8656077
Molecular FormulaC17H22BrNO5
Molecular Weight400.27 g/mol
Exact Mass399.07
IUPAC Name[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
SMILESCCC[C@H](C)NC(=O)COC(=O)/C=C/c1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C17H22BrNO5/c1-4-5-11(2)19-15(20)10-24-16(21)7-6-12-8-13(18)17(22)14(9-12)23-3/h6-9,11,22H,4-5,10H2,1-3H3,(H,19,20)/b7-6+/t11-/m0/s1
InChIKeyLHYCPWIRBNRHKH-MLRMMBSGSA-N
XLogP3.02
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656064
[2-(diethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656025
[2-(dimethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8655936
methyl 4-[(E)-3-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethoxy]prop-1-enyl]benzoate
CID 8000063
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2528204
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656415
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804778
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-bromo-4-methoxybenzoate
CID 7647895
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656097
ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate
CID 86072917
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8656243

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate (CID 8656077) is [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate is CCC[C@H](C)NC(=O)COC(=O)/C=C/c1cc(Br)c(O)c(OC)c1.
What is the InChIKey of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate?
The InChIKey is LHYCPWIRBNRHKH-MLRMMBSGSA-N. The full InChI is InChI=1S/C17H22BrNO5/c1-4-5-11(2)19-15(20)10-24-16(21)7-6-12-8-13(18)17(22)14(9-12)23-3/h6-9,11,22H,4-5,10H2,1-3H3,(H,19,20)/b7-6+/t11-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate?
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate has a molecular weight of 400.27 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8656077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).