methyl 3-[4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]propanoate

C25H25BrN2O5S — CID 54050966

IUPACmethyl 3-[4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H25BrN2O5S/c1-33-24(29)16-9-18-7-12-21(13-8-18)27-25(30)23(17-19-5-3-2-4-6-19)28-34(31,32)22-14-10-20(26)11-15-22/h2-8,10-15,23,28H,9,16-17H2,1H3,(H,27,30)/t23-/m1/s1
InChIKeyLSVHVULVMIMROS-HSZRJFAPSA-N
MW545.46 g/mol
LogP4.08
Rot. Bonds10

About methyl 3-[4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]propanoate

methyl 3-[4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]propanoate (PubChem CID 54050966) has the molecular formula C25H25BrN2O5S and a molecular weight of 545.46 g/mol. Its IUPAC name is methyl 3-[4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]propanoate
PubChem CID54050966
Molecular FormulaC25H25BrN2O5S
Molecular Weight545.46 g/mol
Exact Mass544.07
IUPAC Namemethyl 3-[4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H25BrN2O5S/c1-33-24(29)16-9-18-7-12-21(13-8-18)27-25(30)23(17-19-5-3-2-4-6-19)28-34(31,32)22-14-10-20(26)11-15-22/h2-8,10-15,23,28H,9,16-17H2,1H3,(H,27,30)/t23-/m1/s1
InChIKeyLSVHVULVMIMROS-HSZRJFAPSA-N
XLogP4.08
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.46
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4-bromophenyl)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanamide
CID 98302323
(2R)-2-[(4-bromophenyl)sulfonylamino]-N-(4-ethoxyphenyl)-3-phenylpropanamide
CID 94534114
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
N-(4-ethylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3913906
N-(4-ethoxyphenyl)-2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43891489
2-[(4-chlorophenyl)sulfonylamino]-N-(4-ethylphenyl)-3-phenylpropanamide
CID 5108228
(2R)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40931965
methyl (2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoate
CID 40521531
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890705
(2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104936115
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-3-phenylpropanoic acid
CID 983566

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]propanoate (CID 54050966) is methyl 3-[4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]propanoate is COC(=O)CCc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 3-[4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]propanoate?
The InChIKey is LSVHVULVMIMROS-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25BrN2O5S/c1-33-24(29)16-9-18-7-12-21(13-8-18)27-25(30)23(17-19-5-3-2-4-6-19)28-34(31,32)22-14-10-20(26)11-15-22/h2-8,10-15,23,28H,9,16-17H2,1H3,(H,27,30)/t23-/m1/s1.
What are the key properties of methyl 3-[4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]propanoate?
methyl 3-[4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]propanoate has a molecular weight of 545.46 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[(2R)-2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoyl]amino]phenyl]propanoate is sourced from PubChem (CID 54050966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).