methyl (2R,3R)-3-anilino-2-(4-bromophenyl)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

C30H27BrN2O4 — CID 53381152

IUPACmethyl (2R,3R)-3-anilino-2-(4-bromophenyl)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@@](NC(=O)OCc1ccccc1)(c1ccc(Br)cc1)[C@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C30H27BrN2O4/c1-36-28(34)30(24-17-19-25(31)20-18-24,33-29(35)37-21-22-11-5-2-6-12-22)27(23-13-7-3-8-14-23)32-26-15-9-4-10-16-26/h2-20,27,32H,21H2,1H3,(H,33,35)/t27-,30-/m1/s1
InChIKeyCHALLGAPKLKQNW-POURPWNDSA-N
MW559.46 g/mol
LogP6.60
Rot. Bonds9

About methyl (2R,3R)-3-anilino-2-(4-bromophenyl)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate

methyl (2R,3R)-3-anilino-2-(4-bromophenyl)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 53381152) has the molecular formula C30H27BrN2O4 and a molecular weight of 559.46 g/mol. Its IUPAC name is methyl (2R,3R)-3-anilino-2-(4-bromophenyl)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-anilino-2-(4-bromophenyl)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID53381152
Molecular FormulaC30H27BrN2O4
Molecular Weight559.46 g/mol
Exact Mass558.12
IUPAC Namemethyl (2R,3R)-3-anilino-2-(4-bromophenyl)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@@](NC(=O)OCc1ccccc1)(c1ccc(Br)cc1)[C@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C30H27BrN2O4/c1-36-28(34)30(24-17-19-25(31)20-18-24,33-29(35)37-21-22-11-5-2-6-12-22)27(23-13-7-3-8-14-23)32-26-15-9-4-10-16-26/h2-20,27,32H,21H2,1H3,(H,33,35)/t27-,30-/m1/s1
InChIKeyCHALLGAPKLKQNW-POURPWNDSA-N
XLogP6.60
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.46
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3R)-3-anilino-2-(4-bromophenyl)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate 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 methyl (2R,3R)-3-anilino-2-(4-bromophenyl)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2R,3R)-3-anilino-2-(4-bromophenyl)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate (CID 53381152) is methyl (2R,3R)-3-anilino-2-(4-bromophenyl)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2R,3R)-3-anilino-2-(4-bromophenyl)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2R,3R)-3-anilino-2-(4-bromophenyl)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@@](NC(=O)OCc1ccccc1)(c1ccc(Br)cc1)[C@H](Nc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R,3R)-3-anilino-2-(4-bromophenyl)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is CHALLGAPKLKQNW-POURPWNDSA-N. The full InChI is InChI=1S/C30H27BrN2O4/c1-36-28(34)30(24-17-19-25(31)20-18-24,33-29(35)37-21-22-11-5-2-6-12-22)27(23-13-7-3-8-14-23)32-26-15-9-4-10-16-26/h2-20,27,32H,21H2,1H3,(H,33,35)/t27-,30-/m1/s1.
What are the key properties of methyl (2R,3R)-3-anilino-2-(4-bromophenyl)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2R,3R)-3-anilino-2-(4-bromophenyl)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 559.46 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-anilino-2-(4-bromophenyl)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 53381152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).