methyl (2S,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

C17H19NO5S — CID 10882612

IUPACmethyl (2S,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](O)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C17H19NO5S/c1-12-8-10-14(11-9-12)24(21,22)18-15(16(19)17(20)23-2)13-6-4-3-5-7-13/h3-11,15-16,18-19H,1-2H3/t15-,16+/m1/s1
InChIKeyKLQHTVJOCDVCHB-CVEARBPZSA-N
MW349.41 g/mol
LogP1.55
Rot. Bonds6

About methyl (2S,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

methyl (2S,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 10882612) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is methyl (2S,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID10882612
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Namemethyl (2S,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](O)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C17H19NO5S/c1-12-8-10-14(11-9-12)24(21,22)18-15(16(19)17(20)23-2)13-6-4-3-5-7-13/h3-11,15-16,18-19H,1-2H3/t15-,16+/m1/s1
InChIKeyKLQHTVJOCDVCHB-CVEARBPZSA-N
XLogP1.55
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (CID 10882612) is methyl (2S,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is COC(=O)[C@@H](O)[C@H](NS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is KLQHTVJOCDVCHB-CVEARBPZSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-12-8-10-14(11-9-12)24(21,22)18-15(16(19)17(20)23-2)13-6-4-3-5-7-13/h3-11,15-16,18-19H,1-2H3/t15-,16+/m1/s1.
What are the key properties of methyl (2S,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
methyl (2S,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 349.41 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 10882612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).