methyl (2S,3R)-3-(4-chlorophenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate

C18H20ClNO4S — CID 46217067

IUPACmethyl (2S,3R)-3-(4-chlorophenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO4S/c1-12-4-10-16(11-5-12)25(22,23)20-17(13(2)18(21)24-3)14-6-8-15(19)9-7-14/h4-11,13,17,20H,1-3H3/t13-,17+/m0/s1
InChIKeyJCVUZSQJMMXKAK-SUMWQHHRSA-N
MW381.88 g/mol
LogP3.48
Rot. Bonds6

About methyl (2S,3R)-3-(4-chlorophenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate

methyl (2S,3R)-3-(4-chlorophenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 46217067) has the molecular formula C18H20ClNO4S and a molecular weight of 381.88 g/mol. Its IUPAC name is methyl (2S,3R)-3-(4-chlorophenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-(4-chlorophenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID46217067
Molecular FormulaC18H20ClNO4S
Molecular Weight381.88 g/mol
Exact Mass381.08
IUPAC Namemethyl (2S,3R)-3-(4-chlorophenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO4S/c1-12-4-10-16(11-5-12)25(22,23)20-17(13(2)18(21)24-3)14-6-8-15(19)9-7-14/h4-11,13,17,20H,1-3H3/t13-,17+/m0/s1
InChIKeyJCVUZSQJMMXKAK-SUMWQHHRSA-N
XLogP3.48
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-{[(4-Methylphenyl)sulfonyl]amino}-3-phenylpropanoic acid
CID 2834575
(2R)-2-{[4-(4-chlorophenyl)benzene]sulfonamido}-3-phenylpropanoic acid
CID 25263183
3-(4-Chlorophenyl)-2-{[(4-methylphenyl)sulfonyl]amino}propanoic acid
CID 2766962
((4'-Chloro-[1,1'-biphenyl]-4-yl)sulfonyl)phenylalanine
CID 44323170
eEF2K-IN-21I
CID 145958943
3-(2,4-Dichlorophenyl)-3-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 145974054
3-[(4-Ethylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 2862672
3-(4-Chlorophenyl)-2-[(phenylsulfonyl)amino]propanoic acid
CID 2766961
Ethyl 2-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359099
Methyl 2-{[(2-chlorophenyl)sulfonyl]amino}-2-phenylacetate
CID 2765075
3-[(3-Chloro-4-fluorophenyl)sulfonylamino]-3-(4-fluorophenyl)propanoic acid
CID 25037765
3-(Benzenesulfonamido)-3-(2,4-dichlorophenyl)propanoic acid
CID 145953445

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-(4-chlorophenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2S,3R)-3-(4-chlorophenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate (CID 46217067) is methyl (2S,3R)-3-(4-chlorophenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2S,3R)-3-(4-chlorophenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2S,3R)-3-(4-chlorophenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate is COC(=O)[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S,3R)-3-(4-chlorophenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is JCVUZSQJMMXKAK-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H20ClNO4S/c1-12-4-10-16(11-5-12)25(22,23)20-17(13(2)18(21)24-3)14-6-8-15(19)9-7-14/h4-11,13,17,20H,1-3H3/t13-,17+/m0/s1.
What are the key properties of methyl (2S,3R)-3-(4-chlorophenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate?
methyl (2S,3R)-3-(4-chlorophenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 381.88 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-(4-chlorophenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 46217067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).