methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate

C17H15BrClNO3 — CID 51256783

IUPACmethyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1ccccc1Br)c1ccccc1Cl
InChIInChI=1S/C17H15BrClNO3/c1-23-16(21)10-15(12-7-3-5-9-14(12)19)20-17(22)11-6-2-4-8-13(11)18/h2-9,15H,10H2,1H3,(H,20,22)
InChIKeyPAMYZSJOYOTEMM-UHFFFAOYSA-N
MW396.67 g/mol
LogP4.14
Rot. Bonds5

About methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate

methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate (PubChem CID 51256783) has the molecular formula C17H15BrClNO3 and a molecular weight of 396.67 g/mol. Its IUPAC name is methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate
PubChem CID51256783
Molecular FormulaC17H15BrClNO3
Molecular Weight396.67 g/mol
Exact Mass394.99
IUPAC Namemethyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1ccccc1Br)c1ccccc1Cl
InChIInChI=1S/C17H15BrClNO3/c1-23-16(21)10-15(12-7-3-5-9-14(12)19)20-17(22)11-6-2-4-8-13(11)18/h2-9,15H,10H2,1H3,(H,20,22)
InChIKeyPAMYZSJOYOTEMM-UHFFFAOYSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.67
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(2-chlorophenyl)-3-[[2-(trifluoromethyl)benzoyl]amino]propanoate
CID 51276559
methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256893
methyl 3-[(2-bromobenzoyl)amino]-3-thiophen-2-ylpropanoate
CID 42937932
ethyl (3R)-3-(2-chlorophenyl)-3-[(2-methylbenzoyl)amino]propanoate
CID 7045199
methyl 3-(2-chlorophenyl)-3-[(4-fluorobenzoyl)amino]propanoate
CID 51256785
methyl 3-[(4-bromo-3-nitrobenzoyl)amino]-3-(2-chlorophenyl)propanoate
CID 55440642
ethyl (3S)-3-(2-chlorophenyl)-3-[(2-fluorobenzoyl)amino]propanoate
CID 7310515
methyl 3-(2-chlorophenyl)-3-[(5-methylthiophene-2-carbonyl)amino]propanoate
CID 51256790
methyl (3R)-3-(2-chlorophenyl)-3-[[4-[(R)-methylsulfinyl]benzoyl]amino]propanoate
CID 41303542
methyl 3-(2-chlorophenyl)-3-[(4-methylsulfonylbenzoyl)amino]propanoate
CID 17440071
methyl (3S)-3-(2-chlorophenyl)-3-[[4-[(R)-methylsulfinyl]benzoyl]amino]propanoate
CID 41303541
methyl (3R)-3-(2-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91018494

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate?
The IUPAC name of methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate (CID 51256783) is methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate.
What is the SMILES notation for methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate?
The canonical SMILES for methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate is COC(=O)CC(NC(=O)c1ccccc1Br)c1ccccc1Cl.
What is the InChIKey of methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate?
The InChIKey is PAMYZSJOYOTEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO3/c1-23-16(21)10-15(12-7-3-5-9-14(12)19)20-17(22)11-6-2-4-8-13(11)18/h2-9,15H,10H2,1H3,(H,20,22).
What are the key properties of methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate?
methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate has a molecular weight of 396.67 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromobenzoyl)amino]-3-(2-chlorophenyl)propanoate is sourced from PubChem (CID 51256783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).