methyl 3-[(2-amino-5-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoate

C23H21BrN2O3 — CID 68860273

IUPACmethyl 3-[(2-amino-5-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cc(Br)ccc1N)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H21BrN2O3/c1-29-22(27)14-21(26-23(28)19-13-18(24)11-12-20(19)25)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13,21H,14,25H2,1H3,(H,26,28)
InChIKeyUNRHMVUINXTDBG-UHFFFAOYSA-N
MW453.34 g/mol
LogP4.73
Rot. Bonds6

About methyl 3-[(2-amino-5-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoate

methyl 3-[(2-amino-5-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoate (PubChem CID 68860273) has the molecular formula C23H21BrN2O3 and a molecular weight of 453.34 g/mol. Its IUPAC name is methyl 3-[(2-amino-5-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-5-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoate
PubChem CID68860273
Molecular FormulaC23H21BrN2O3
Molecular Weight453.34 g/mol
Exact Mass452.07
IUPAC Namemethyl 3-[(2-amino-5-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cc(Br)ccc1N)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H21BrN2O3/c1-29-22(27)14-21(26-23(28)19-13-18(24)11-12-20(19)25)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13,21H,14,25H2,1H3,(H,26,28)
InChIKeyUNRHMVUINXTDBG-UHFFFAOYSA-N
XLogP4.73
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.34
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(5-bromo-2-hydroxybenzoyl)amino]-3-[4-(4-phenoxyphenyl)phenyl]propanoate
CID 69205220
methyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 55439318
3-[(5-bromo-2-heptoxybenzoyl)amino]-3-(4-phenylphenyl)propanoic acid
CID 68868895
methyl 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 69400035
methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate
CID 134015803
methyl 3-(4-bromophenyl)-3-[(5-chloro-2-hydroxybenzoyl)amino]propanoate
CID 68869406
methyl 3-[(5-fluoropyridine-3-carbonyl)amino]-3-(4-phenylphenyl)propanoate
CID 146127175
methyl 3-(ethylamino)-3-(4-phenylphenyl)propanoate
CID 65235244
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
methyl (3S)-3-phenyl-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propanoate
CID 25358277
methyl 3-(4-acetylphenyl)-3-benzamidopropanoate
CID 18797721
methyl (3S)-3-(4-chlorophenyl)-3-[(2-methoxybenzoyl)amino]propanoate
CID 40813309

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-5-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoate?
The IUPAC name of methyl 3-[(2-amino-5-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoate (CID 68860273) is methyl 3-[(2-amino-5-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoate.
What is the SMILES notation for methyl 3-[(2-amino-5-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoate?
The canonical SMILES for methyl 3-[(2-amino-5-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoate is COC(=O)CC(NC(=O)c1cc(Br)ccc1N)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 3-[(2-amino-5-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoate?
The InChIKey is UNRHMVUINXTDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O3/c1-29-22(27)14-21(26-23(28)19-13-18(24)11-12-20(19)25)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-13,21H,14,25H2,1H3,(H,26,28).
What are the key properties of methyl 3-[(2-amino-5-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoate?
methyl 3-[(2-amino-5-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoate has a molecular weight of 453.34 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-5-bromobenzoyl)amino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 68860273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).