methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate

C20H22BrNO4 — CID 17177987

IUPACmethyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Br)ccc1OC(C)C
InChIInChI=1S/C20H22BrNO4/c1-13(2)26-18-10-9-15(21)12-16(18)19(23)22-17(20(24)25-3)11-14-7-5-4-6-8-14/h4-10,12-13,17H,11H2,1-3H3,(H,22,23)
InChIKeyPGBHEWVQFGIDBD-UHFFFAOYSA-N
MW420.30 g/mol
LogP3.75
Rot. Bonds7

About methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate

methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate (PubChem CID 17177987) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate
PubChem CID17177987
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Namemethyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Br)ccc1OC(C)C
InChIInChI=1S/C20H22BrNO4/c1-13(2)26-18-10-9-15(21)12-16(18)19(23)22-17(20(24)25-3)11-14-7-5-4-6-8-14/h4-10,12-13,17H,11H2,1-3H3,(H,22,23)
InChIKeyPGBHEWVQFGIDBD-UHFFFAOYSA-N
XLogP3.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-[(4-bromo-2-phenylbenzoyl)amino]-3-phenylpropanoate
CID 90805913
methyl (2S)-2-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoate
CID 58717842
methyl (2S)-2-[(4-bromo-2-thiophen-2-ylbenzoyl)amino]-3-phenylpropanoate
CID 59949377
methyl 2-[[5-bromo-2-(tetrazol-1-yl)benzoyl]amino]-3-phenylpropanoate
CID 45370251
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]-3-phenylpropanoate
CID 20624242
methyl (2S)-2-[(5-bromo-2-ethoxycarbonyloxybenzoyl)amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 58717828
methyl (2S)-2-[[5-bromo-2-[2-(2-methoxyethoxy)ethoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 58718064
methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
CID 2079908
5-bromo-N-(2-phenylethylcarbamothioyl)-2-propan-2-yloxybenzamide
CID 17051897
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
methyl (2S)-2-[[(2S)-2-[[2-(2-acetamido-5-bromophenyl)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 24878759

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate (CID 17177987) is methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)c1cc(Br)ccc1OC(C)C.
What is the InChIKey of methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate?
The InChIKey is PGBHEWVQFGIDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-13(2)26-18-10-9-15(21)12-16(18)19(23)22-17(20(24)25-3)11-14-7-5-4-6-8-14/h4-10,12-13,17H,11H2,1-3H3,(H,22,23).
What are the key properties of methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate?
methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate has a molecular weight of 420.30 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-2-propan-2-yloxybenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 17177987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).