ethane;methyl 3-(3,5-dibromophenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-1-en-2-ylamino]propanoate

C21H31Br2NO4 — CID 145450681

IUPACethane;methyl 3-(3,5-dibromophenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-1-en-2-ylamino]propanoate
SMILESC=C(C)N(CC(=O)OC(C)(C)C)C(Cc1cc(Br)cc(Br)c1)C(=O)OC.CC
InChIInChI=1S/C19H25Br2NO4.C2H6/c1-12(2)22(11-17(23)26-19(3,4)5)16(18(24)25-6)9-13-7-14(20)10-15(21)8-13;1-2/h7-8,10,16H,1,9,11H2,2-6H3;1-2H3
InChIKeyWELBTAAONHFENR-UHFFFAOYSA-N
MW521.29 g/mol
LogP5.50
Rot. Bonds7

About ethane;methyl 3-(3,5-dibromophenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-1-en-2-ylamino]propanoate

ethane;methyl 3-(3,5-dibromophenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-1-en-2-ylamino]propanoate (PubChem CID 145450681) has the molecular formula C21H31Br2NO4 and a molecular weight of 521.29 g/mol. Its IUPAC name is ethane;methyl 3-(3,5-dibromophenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-1-en-2-ylamino]propanoate.

Molecular Properties

Compound Nameethane;methyl 3-(3,5-dibromophenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-1-en-2-ylamino]propanoate
PubChem CID145450681
Molecular FormulaC21H31Br2NO4
Molecular Weight521.29 g/mol
Exact Mass519.06
IUPAC Nameethane;methyl 3-(3,5-dibromophenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-1-en-2-ylamino]propanoate
SMILESC=C(C)N(CC(=O)OC(C)(C)C)C(Cc1cc(Br)cc(Br)c1)C(=O)OC.CC
InChIInChI=1S/C19H25Br2NO4.C2H6/c1-12(2)22(11-17(23)26-19(3,4)5)16(18(24)25-6)9-13-7-14(20)10-15(21)8-13;1-2/h7-8,10,16H,1,9,11H2,2-6H3;1-2H3
InChIKeyWELBTAAONHFENR-UHFFFAOYSA-N
XLogP5.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.29
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-amino-3-(3,5-dibromophenyl)propanoate
CID 134210491
[3-(3-bromo-5-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]-methoxy-methyl-[(2-methylpropan-2-yl)oxycarbonyl]azanium
CID 170056013
methyl (2S)-3-[3-bromo-5-(difluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156678912
trifluoro-[[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]boranuide
CID 154709711
methyl 3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 77237029
methyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 67186122
methyl 3-(3-bromo-5-fluorophenyl)-2-hydroxypropanoate
CID 79701348
methyl 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanoate
CID 83197622
methyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate
CID 19764144
methyl (2R)-2-[[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-methylpentanoate
CID 54543147
tert-butyl 2-(4-bromo-2,6-difluoroanilino)acetate
CID 65467828
methyl (2S)-2-[1-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 67061078

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-(3,5-dibromophenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-1-en-2-ylamino]propanoate?
The IUPAC name of ethane;methyl 3-(3,5-dibromophenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-1-en-2-ylamino]propanoate (CID 145450681) is ethane;methyl 3-(3,5-dibromophenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-1-en-2-ylamino]propanoate.
What is the SMILES notation for ethane;methyl 3-(3,5-dibromophenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-1-en-2-ylamino]propanoate?
The canonical SMILES for ethane;methyl 3-(3,5-dibromophenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-1-en-2-ylamino]propanoate is C=C(C)N(CC(=O)OC(C)(C)C)C(Cc1cc(Br)cc(Br)c1)C(=O)OC.CC.
What is the InChIKey of ethane;methyl 3-(3,5-dibromophenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-1-en-2-ylamino]propanoate?
The InChIKey is WELBTAAONHFENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25Br2NO4.C2H6/c1-12(2)22(11-17(23)26-19(3,4)5)16(18(24)25-6)9-13-7-14(20)10-15(21)8-13;1-2/h7-8,10,16H,1,9,11H2,2-6H3;1-2H3.
What are the key properties of ethane;methyl 3-(3,5-dibromophenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-1-en-2-ylamino]propanoate?
ethane;methyl 3-(3,5-dibromophenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-1-en-2-ylamino]propanoate has a molecular weight of 521.29 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-(3,5-dibromophenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-1-en-2-ylamino]propanoate is sourced from PubChem (CID 145450681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).