methyl 4-[[1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate

C17H24BrNO4 — CID 163290959

IUPACmethyl 4-[[1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
SMILESCOC(=O)CCCNC(C(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C17H24BrNO4/c1-17(2,3)23-16(21)15(12-7-9-13(18)10-8-12)19-11-5-6-14(20)22-4/h7-10,15,19H,5-6,11H2,1-4H3
InChIKeyFQWGDSNKRAHQAK-UHFFFAOYSA-N
MW386.29 g/mol
LogP3.37
Rot. Bonds7

About methyl 4-[[1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate

methyl 4-[[1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate (PubChem CID 163290959) has the molecular formula C17H24BrNO4 and a molecular weight of 386.29 g/mol. Its IUPAC name is methyl 4-[[1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
PubChem CID163290959
Molecular FormulaC17H24BrNO4
Molecular Weight386.29 g/mol
Exact Mass385.09
IUPAC Namemethyl 4-[[1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
SMILESCOC(=O)CCCNC(C(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C17H24BrNO4/c1-17(2,3)23-16(21)15(12-7-9-13(18)10-8-12)19-11-5-6-14(20)22-4/h7-10,15,19H,5-6,11H2,1-4H3
InChIKeyFQWGDSNKRAHQAK-UHFFFAOYSA-N
XLogP3.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[[1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate with MolForge

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Related Compounds

2-Benzoylamino-propionic acid 2-(4-bromo-phenyl)-2-oxo-ethyl ester
CID 570863
tert-butyl (2R)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 42628239
Ethyl 3-((2-ethoxy-2-oxo-1-phenylethyl)amino)propanoate
CID 3316589
tert-butyl (2S)-2-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 42628238
Ethyl (dibutylamino)(phenyl)acetate--hydrogen chloride (1/1)
CID 51837
Methyl 2-amino-2-(4-bromophenyl)acetate hydrochloride
CID 2764322
2-(3-Bromophenyl)-2-((tert-butoxycarbonyl)amino)acetic acid
CID 20823784
2-(4-Bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}acetic acid
CID 22309170
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
l-Phenylalanine, N-(4-bromobenzoyl)-, methyl ester
CID 531411
Ethyl 6-bromo-1,2,3,4-tetrahydroisoquinoline-1-carboxylate hydrochloride
CID 53408585

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate?
The IUPAC name of methyl 4-[[1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate (CID 163290959) is methyl 4-[[1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate?
The canonical SMILES for methyl 4-[[1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate is COC(=O)CCCNC(C(=O)OC(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of methyl 4-[[1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate?
The InChIKey is FQWGDSNKRAHQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO4/c1-17(2,3)23-16(21)15(12-7-9-13(18)10-8-12)19-11-5-6-14(20)22-4/h7-10,15,19H,5-6,11H2,1-4H3.
What are the key properties of methyl 4-[[1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate?
methyl 4-[[1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate has a molecular weight of 386.29 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate is sourced from PubChem (CID 163290959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).