ethyl 2-(4-bromophenyl)-2-[[2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate

C22H33BrN2O5 — CID 134422170

IUPACethyl 2-(4-bromophenyl)-2-[[2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate
SMILESCCCCN(CC(=O)NC(C)(C(=O)OCC)c1ccc(Br)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33BrN2O5/c1-7-9-14-25(20(28)30-21(3,4)5)15-18(26)24-22(6,19(27)29-8-2)16-10-12-17(23)13-11-16/h10-13H,7-9,14-15H2,1-6H3,(H,24,26)
InChIKeyPSVVYPNZVQCJGP-UHFFFAOYSA-N
MW485.42 g/mol
LogP4.38
Rot. Bonds9

About ethyl 2-(4-bromophenyl)-2-[[2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate

ethyl 2-(4-bromophenyl)-2-[[2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate (PubChem CID 134422170) has the molecular formula C22H33BrN2O5 and a molecular weight of 485.42 g/mol. Its IUPAC name is ethyl 2-(4-bromophenyl)-2-[[2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenyl)-2-[[2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate
PubChem CID134422170
Molecular FormulaC22H33BrN2O5
Molecular Weight485.42 g/mol
Exact Mass484.16
IUPAC Nameethyl 2-(4-bromophenyl)-2-[[2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate
SMILESCCCCN(CC(=O)NC(C)(C(=O)OCC)c1ccc(Br)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33BrN2O5/c1-7-9-14-25(20(28)30-21(3,4)5)15-18(26)24-22(6,19(27)29-8-2)16-10-12-17(23)13-11-16/h10-13H,7-9,14-15H2,1-6H3,(H,24,26)
InChIKeyPSVVYPNZVQCJGP-UHFFFAOYSA-N
XLogP4.38
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(4-bromophenyl)-2-[[2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate with MolForge

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Related Compounds

tert-butyl (2R)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 42628239
2-oxo-2-phenylethyl N-(4-bromobenzoyl)glycylglycinate
CID 1618558
tert-butyl (2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 42628238
(4-Bromophenyl)(4-Boc-1,4-diazepan-1-yl)acetic acid
CID 44119423
Methyl 2-(4-bromophenyl)-2-((tert-butoxycarbonyl)amino)acetate
CID 45026986
tert-butyl (2S)-2-[[(2S)-2-[[2-(4-bromophenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 44387023
Methyl 2-(4-bromophenyl)-2-(methylamino)propanoate
CID 54594474
Ethyl 2-(4-bromophenyl)-2-((propan-2-yl)amino)acetate
CID 60786344
Methyl 2-(3-bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoate
CID 72681196
Tert-butyl 2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 73758860
Ethyl 2-(4-bromo-2-fluorophenyl)-2-[4-(2-hydroxyethyl)-3-oxopiperazin-1-yl]acetate
CID 72111233
2-(3-Bromo-phenyl)-2-tert-butoxycarbonylamino-3,3,3-trifluoro-propionic acid ethyl ester
CID 66665703

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenyl)-2-[[2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate?
The IUPAC name of ethyl 2-(4-bromophenyl)-2-[[2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate (CID 134422170) is ethyl 2-(4-bromophenyl)-2-[[2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 2-(4-bromophenyl)-2-[[2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate?
The canonical SMILES for ethyl 2-(4-bromophenyl)-2-[[2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate is CCCCN(CC(=O)NC(C)(C(=O)OCC)c1ccc(Br)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-(4-bromophenyl)-2-[[2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate?
The InChIKey is PSVVYPNZVQCJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BrN2O5/c1-7-9-14-25(20(28)30-21(3,4)5)15-18(26)24-22(6,19(27)29-8-2)16-10-12-17(23)13-11-16/h10-13H,7-9,14-15H2,1-6H3,(H,24,26).
What are the key properties of ethyl 2-(4-bromophenyl)-2-[[2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate?
ethyl 2-(4-bromophenyl)-2-[[2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate has a molecular weight of 485.42 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenyl)-2-[[2-[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 134422170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).