3-(4-bromophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid

C17H16BrNO4 — CID 2766035

IUPAC3-(4-bromophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrNO4/c18-14-8-6-13(7-9-14)15(10-16(20)21)19-17(22)23-11-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,19,22)(H,20,21)
InChIKeyWEMGRDZTNWEDPP-UHFFFAOYSA-N
MW378.22 g/mol
LogP3.89
Rot. Bonds6

About 3-(4-bromophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid

3-(4-bromophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 2766035) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID2766035
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name3-(4-bromophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)OCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrNO4/c18-14-8-6-13(7-9-14)15(10-16(20)21)19-17(22)23-11-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,19,22)(H,20,21)
InChIKeyWEMGRDZTNWEDPP-UHFFFAOYSA-N
XLogP3.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(4-bromophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid (CID 2766035) is 3-(4-bromophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid is O=C(O)CC(NC(=O)OCc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is WEMGRDZTNWEDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c18-14-8-6-13(7-9-14)15(10-16(20)21)19-17(22)23-11-12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,19,22)(H,20,21).
What are the key properties of 3-(4-bromophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
3-(4-bromophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 378.22 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 2766035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).