methyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate

C18H18ClNO5S — CID 135061567

IUPACmethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Cl)C(=O)c1ccccc1
InChIInChI=1S/C18H18ClNO5S/c1-12-8-10-14(11-9-12)26(23,24)20-16(18(22)25-2)15(19)17(21)13-6-4-3-5-7-13/h3-11,15-16,20H,1-2H3/t15-,16+/m1/s1
InChIKeyQVVUYWSTTLMJPF-CVEARBPZSA-N
MW395.86 g/mol
LogP2.31
Rot. Bonds7

About methyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate

methyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate (PubChem CID 135061567) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is methyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
PubChem CID135061567
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Namemethyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Cl)C(=O)c1ccccc1
InChIInChI=1S/C18H18ClNO5S/c1-12-8-10-14(11-9-12)26(23,24)20-16(18(22)25-2)15(19)17(21)13-6-4-3-5-7-13/h3-11,15-16,20H,1-2H3/t15-,16+/m1/s1
InChIKeyQVVUYWSTTLMJPF-CVEARBPZSA-N
XLogP2.31
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (2R,3R)-3-chloro-4-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-4-oxobutanoate
CID 135062048
Tosyl-L-Phenylalanine Chloromethyl Ketone
CID 23616842
Ethyl 2-[(4-methylphenyl)sulfonylamino]-3-oxo-3-phenylpropanoate
CID 102346902
methyl (2S,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 10883099
ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate
CID 11143284
ethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-2-[(1R)-2-oxocyclohex-3-en-1-yl]acetate
CID 101053119
methyl (2S,3R)-3-chloro-3-(4-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 101096394
methyl (2S,3R)-3-chloro-3-(2-methylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 101096395
ethyl (E,2R)-2-[(1R)-1-[(4-methylphenyl)sulfonylamino]-2-oxo-2-phenylethyl]-4-phenylbut-3-enoate
CID 122227983
2-(4-Methylphenylsulfonyl)amino-3-phenyl-3-chloropropanoic acid
CID 129744474
methyl (2S,3R)-3-chloro-3-(2,6-dimethylphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 134919067
ethyl (2S)-2-[(2,6-dimethylphenyl)sulfonylsulfanylamino]-4-oxo-4-phenylbutanoate
CID 134936455

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate?
The IUPAC name of methyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate (CID 135061567) is methyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate.
What is the SMILES notation for methyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate?
The canonical SMILES for methyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate is COC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](Cl)C(=O)c1ccccc1.
What is the InChIKey of methyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate?
The InChIKey is QVVUYWSTTLMJPF-CVEARBPZSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-12-8-10-14(11-9-12)26(23,24)20-16(18(22)25-2)15(19)17(21)13-6-4-3-5-7-13/h3-11,15-16,20H,1-2H3/t15-,16+/m1/s1.
What are the key properties of methyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate?
methyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate has a molecular weight of 395.86 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-chloro-2-[(4-methylphenyl)sulfonylamino]-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 135061567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).