methyl (3R)-3-(3-acetyloxypropanoylamino)-3-(4-bromophenyl)propanoate

C15H18BrNO5 — CID 96528487

IUPACmethyl (3R)-3-(3-acetyloxypropanoylamino)-3-(4-bromophenyl)propanoate
SMILESCOC(=O)C[C@@H](NC(=O)CCOC(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO5/c1-10(18)22-8-7-14(19)17-13(9-15(20)21-2)11-3-5-12(16)6-4-11/h3-6,13H,7-9H2,1-2H3,(H,17,19)/t13-/m1/s1
InChIKeyPQIFKLPDTNAWQA-CYBMUJFWSA-N
MW372.22 g/mol
LogP2.12
Rot. Bonds7

About methyl (3R)-3-(3-acetyloxypropanoylamino)-3-(4-bromophenyl)propanoate

methyl (3R)-3-(3-acetyloxypropanoylamino)-3-(4-bromophenyl)propanoate (PubChem CID 96528487) has the molecular formula C15H18BrNO5 and a molecular weight of 372.22 g/mol. Its IUPAC name is methyl (3R)-3-(3-acetyloxypropanoylamino)-3-(4-bromophenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(3-acetyloxypropanoylamino)-3-(4-bromophenyl)propanoate
PubChem CID96528487
Molecular FormulaC15H18BrNO5
Molecular Weight372.22 g/mol
Exact Mass371.04
IUPAC Namemethyl (3R)-3-(3-acetyloxypropanoylamino)-3-(4-bromophenyl)propanoate
SMILESCOC(=O)C[C@@H](NC(=O)CCOC(C)=O)c1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO5/c1-10(18)22-8-7-14(19)17-13(9-15(20)21-2)11-3-5-12(16)6-4-11/h3-6,13H,7-9H2,1-2H3,(H,17,19)/t13-/m1/s1
InChIKeyPQIFKLPDTNAWQA-CYBMUJFWSA-N
XLogP2.12
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
CID 124687173
(3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 97324036
methyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate
CID 99697994
ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride
CID 119316759
methyl 3-(4-bromophenyl)-3-[(2-tert-butylsulfanylacetyl)amino]propanoate
CID 134015857
methyl 3-(4-bromophenyl)-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 55430152
methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
methyl 3-(4-bromophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate
CID 55440032
methyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate
CID 46657423
methyl 3-(4-bromophenyl)-3-[(5-chlorofuran-2-carbonyl)amino]propanoate
CID 51314456
methyl (3R)-3-acetamido-3-(4-aminophenyl)propanoate
CID 54419413
methyl 3-acetyloxy-3-(4-bromophenyl)propanoate
CID 42605282

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(3-acetyloxypropanoylamino)-3-(4-bromophenyl)propanoate?
The IUPAC name of methyl (3R)-3-(3-acetyloxypropanoylamino)-3-(4-bromophenyl)propanoate (CID 96528487) is methyl (3R)-3-(3-acetyloxypropanoylamino)-3-(4-bromophenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-(3-acetyloxypropanoylamino)-3-(4-bromophenyl)propanoate?
The canonical SMILES for methyl (3R)-3-(3-acetyloxypropanoylamino)-3-(4-bromophenyl)propanoate is COC(=O)C[C@@H](NC(=O)CCOC(C)=O)c1ccc(Br)cc1.
What is the InChIKey of methyl (3R)-3-(3-acetyloxypropanoylamino)-3-(4-bromophenyl)propanoate?
The InChIKey is PQIFKLPDTNAWQA-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18BrNO5/c1-10(18)22-8-7-14(19)17-13(9-15(20)21-2)11-3-5-12(16)6-4-11/h3-6,13H,7-9H2,1-2H3,(H,17,19)/t13-/m1/s1.
What are the key properties of methyl (3R)-3-(3-acetyloxypropanoylamino)-3-(4-bromophenyl)propanoate?
methyl (3R)-3-(3-acetyloxypropanoylamino)-3-(4-bromophenyl)propanoate has a molecular weight of 372.22 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(3-acetyloxypropanoylamino)-3-(4-bromophenyl)propanoate is sourced from PubChem (CID 96528487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).