[2-(4-bromophenyl)-2-oxoethyl] 3-(phenylmethoxycarbonylamino)propanoate

C19H18BrNO5 — CID 5000213

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 3-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(CCNC(=O)OCc1ccccc1)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H18BrNO5/c20-16-8-6-15(7-9-16)17(22)13-25-18(23)10-11-21-19(24)26-12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,21,24)
InChIKeyUBAVMKMDDFZWAD-UHFFFAOYSA-N
MW420.26 g/mol
LogP3.49
Rot. Bonds8

About [2-(4-bromophenyl)-2-oxoethyl] 3-(phenylmethoxycarbonylamino)propanoate

[2-(4-bromophenyl)-2-oxoethyl] 3-(phenylmethoxycarbonylamino)propanoate (PubChem CID 5000213) has the molecular formula C19H18BrNO5 and a molecular weight of 420.26 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 3-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 3-(phenylmethoxycarbonylamino)propanoate
PubChem CID5000213
Molecular FormulaC19H18BrNO5
Molecular Weight420.26 g/mol
Exact Mass419.04
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 3-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(CCNC(=O)OCc1ccccc1)OCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H18BrNO5/c20-16-8-6-15(7-9-16)17(22)13-25-18(23)10-11-21-19(24)26-12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,21,24)
InChIKeyUBAVMKMDDFZWAD-UHFFFAOYSA-N
XLogP3.49
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734293
benzyl N-[3-(4-bromoanilino)-3-oxopropyl]carbamate
CID 165430807
benzyl N-[4-(4-bromophenyl)but-3-ynyl]carbamate
CID 170463568
phenacyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate
CID 70089794
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl 4-bromobenzoate
CID 603177
benzyl N-(8-bromooctyl)carbamate
CID 86200547
benzyl N-(2-benzamidoethyl)carbamate
CID 12715872
benzyl N-[3-(2-methylphenyl)-3-oxopropyl]carbamate
CID 90322009
ethyl 3-oxo-5-(phenylmethoxycarbonylamino)pentanoate
CID 15195445
[2-(4-bromophenyl)-2-oxoethyl] (2R)-3-(4-hydroxy-3,5-diiodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 126340716

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 3-(phenylmethoxycarbonylamino)propanoate (CID 5000213) is [2-(4-bromophenyl)-2-oxoethyl] 3-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 3-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 3-(phenylmethoxycarbonylamino)propanoate is O=C(CCNC(=O)OCc1ccccc1)OCC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 3-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is UBAVMKMDDFZWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrNO5/c20-16-8-6-15(7-9-16)17(22)13-25-18(23)10-11-21-19(24)26-12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,21,24).
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 3-(phenylmethoxycarbonylamino)propanoate?
[2-(4-bromophenyl)-2-oxoethyl] 3-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 420.26 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 3-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 5000213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).