methyl 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-fluorophenyl)propanoate

C19H20BrFN2O5S — CID 55995697

IUPACmethyl 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H20BrFN2O5S/c1-23(29(26,27)16-9-5-14(20)6-10-16)12-18(24)22-17(11-19(25)28-2)13-3-7-15(21)8-4-13/h3-10,17H,11-12H2,1-2H3,(H,22,24)
InChIKeyMTZQRAWWACCNIZ-UHFFFAOYSA-N
MW487.35 g/mol
LogP2.63
Rot. Bonds8

About methyl 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-fluorophenyl)propanoate

methyl 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-fluorophenyl)propanoate (PubChem CID 55995697) has the molecular formula C19H20BrFN2O5S and a molecular weight of 487.35 g/mol. Its IUPAC name is methyl 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-fluorophenyl)propanoate
PubChem CID55995697
Molecular FormulaC19H20BrFN2O5S
Molecular Weight487.35 g/mol
Exact Mass486.03
IUPAC Namemethyl 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H20BrFN2O5S/c1-23(29(26,27)16-9-5-14(20)6-10-16)12-18(24)22-17(11-19(25)28-2)13-3-7-15(21)8-4-13/h3-10,17H,11-12H2,1-2H3,(H,22,24)
InChIKeyMTZQRAWWACCNIZ-UHFFFAOYSA-N
XLogP2.63
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-fluorophenyl)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 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-fluorophenyl)propanoate (CID 55995697) is methyl 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-fluorophenyl)propanoate is COC(=O)CC(NC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-fluorophenyl)propanoate?
The InChIKey is MTZQRAWWACCNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O5S/c1-23(29(26,27)16-9-5-14(20)6-10-16)12-18(24)22-17(11-19(25)28-2)13-3-7-15(21)8-4-13/h3-10,17H,11-12H2,1-2H3,(H,22,24).
What are the key properties of methyl 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-fluorophenyl)propanoate?
methyl 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-fluorophenyl)propanoate has a molecular weight of 487.35 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 55995697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).