methyl (2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

C26H24BrNO4 — CID 68667164

IUPACmethyl (2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C26H24BrNO4/c1-31-26(30)24(28-25(29)15-12-19-8-5-9-22(27)16-19)17-20-10-13-23(14-11-20)32-18-21-6-3-2-4-7-21/h2-16,24H,17-18H2,1H3,(H,28,29)/b15-12+/t24-/m0/s1
InChIKeyHRGBAMRULIFZIQ-ZHSJKAEUSA-N
MW494.39 g/mol
LogP4.94
Rot. Bonds9

About methyl (2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

methyl (2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 68667164) has the molecular formula C26H24BrNO4 and a molecular weight of 494.39 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID68667164
Molecular FormulaC26H24BrNO4
Molecular Weight494.39 g/mol
Exact Mass493.09
IUPAC Namemethyl (2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C26H24BrNO4/c1-31-26(30)24(28-25(29)15-12-19-8-5-9-22(27)16-19)17-20-10-13-23(14-11-20)32-18-21-6-3-2-4-7-21/h2-16,24H,17-18H2,1H3,(H,28,29)/b15-12+/t24-/m0/s1
InChIKeyHRGBAMRULIFZIQ-ZHSJKAEUSA-N
XLogP4.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
methyl (2S)-2-[[(E)-3-[4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
CID 156757058
2-[3-[4-(4-chlorophenyl)phenyl]prop-2-enoylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 73173014
methyl 2-(3-bromophenyl)-2-[(4-phenylmethoxyphenyl)methoxy]acetate
CID 66721888
(E)-N-hydroxy-3-[4-[1-methoxy-2-(4-phenylmethoxyphenyl)ethyl]phenyl]prop-2-enamide
CID 10408871
methyl (2S)-2-[[5-oxo-5-(4-phenylmethoxyanilino)pentanoyl]amino]-3-phenylpropanoate
CID 41263642
methyl 2-[[4-[(4-phenoxyphenyl)methoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 77216139
2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630920
methyl (2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 170966374
ethyl 2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-methylphenyl)propanoate
CID 119037247
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 67578288

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 68667164) is methyl (2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of methyl (2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is HRGBAMRULIFZIQ-ZHSJKAEUSA-N. The full InChI is InChI=1S/C26H24BrNO4/c1-31-26(30)24(28-25(29)15-12-19-8-5-9-22(27)16-19)17-20-10-13-23(14-11-20)32-18-21-6-3-2-4-7-21/h2-16,24H,17-18H2,1H3,(H,28,29)/b15-12+/t24-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
methyl (2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 494.39 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 68667164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).