methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate

C20H22BrNO4 — CID 46483417

IUPACmethyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)CCCOc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C20H22BrNO4/c1-25-20(24)14-18(15-7-3-2-4-8-15)22-19(23)11-6-12-26-17-10-5-9-16(21)13-17/h2-5,7-10,13,18H,6,11-12,14H2,1H3,(H,22,23)
InChIKeyWCHLGAPRMHTINY-UHFFFAOYSA-N
MW420.30 g/mol
LogP4.03
Rot. Bonds9

About methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate

methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate (PubChem CID 46483417) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate
PubChem CID46483417
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Namemethyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)CCCOc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C20H22BrNO4/c1-25-20(24)14-18(15-7-3-2-4-8-15)22-19(23)11-6-12-26-17-10-5-9-16(21)13-17/h2-5,7-10,13,18H,6,11-12,14H2,1H3,(H,22,23)
InChIKeyWCHLGAPRMHTINY-UHFFFAOYSA-N
XLogP4.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(4-methoxyphenoxy)butanoylamino]-3-phenylpropanoate
CID 46637530
N-(2-amino-2-oxo-1-phenylethyl)-4-(3-bromophenoxy)butanamide
CID 51308711
methyl (3S)-3-(pentanoylamino)-3-phenylpropanoate
CID 94017394
4-(3-bromophenoxy)-N-butan-2-ylbutanamide
CID 112759657
3-(3-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 119192481
methyl 3-[3-(3-chlorophenoxy)propanoylamino]-3-(4-chlorophenyl)propanoate
CID 55668550
methyl 3-(3-aminobutanoylamino)-3-(3-bromophenyl)propanoate;hydrochloride
CID 119750804
methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
methyl 3-(3-bromophenyl)-3-[[2-(2-methoxyethylamino)acetyl]amino]propanoate;hydrochloride
CID 119750810
2-[3-(3-bromophenoxy)propanoylamino]butanedioic acid
CID 78910189
4-(3-bromophenoxy)-N-tert-butylbutanamide
CID 112763236
N'-[4-(3-bromophenoxy)butanoyl]benzohydrazide
CID 7969162

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate?
The IUPAC name of methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate (CID 46483417) is methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate is COC(=O)CC(NC(=O)CCCOc1cccc(Br)c1)c1ccccc1.
What is the InChIKey of methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate?
The InChIKey is WCHLGAPRMHTINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-25-20(24)14-18(15-7-3-2-4-8-15)22-19(23)11-6-12-26-17-10-5-9-16(21)13-17/h2-5,7-10,13,18H,6,11-12,14H2,1H3,(H,22,23).
What are the key properties of methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate?
methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate has a molecular weight of 420.30 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-bromophenoxy)butanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 46483417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).