(2R)-3-(4-chloro-2-methylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid

C18H20ClNO4S — CID 125045194

IUPAC(2R)-3-(4-chloro-2-methylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(C)[C@H](Cc2ccc(Cl)cc2C)C(=O)O)cc1
InChIInChI=1S/C18H20ClNO4S/c1-12-4-8-16(9-5-12)25(23,24)20(3)17(18(21)22)11-14-6-7-15(19)10-13(14)2/h4-10,17H,11H2,1-3H3,(H,21,22)/t17-/m1/s1
InChIKeyYDXOBWHNPBSRGS-QGZVFWFLSA-N
MW381.88 g/mol
LogP3.27
Rot. Bonds6

About (2R)-3-(4-chloro-2-methylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid

(2R)-3-(4-chloro-2-methylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid (PubChem CID 125045194) has the molecular formula C18H20ClNO4S and a molecular weight of 381.88 g/mol. Its IUPAC name is (2R)-3-(4-chloro-2-methylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-chloro-2-methylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
PubChem CID125045194
Molecular FormulaC18H20ClNO4S
Molecular Weight381.88 g/mol
Exact Mass381.08
IUPAC Name(2R)-3-(4-chloro-2-methylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(C)[C@H](Cc2ccc(Cl)cc2C)C(=O)O)cc1
InChIInChI=1S/C18H20ClNO4S/c1-12-4-8-16(9-5-12)25(23,24)20(3)17(18(21)22)11-14-6-7-15(19)10-13(14)2/h4-10,17H,11H2,1-3H3,(H,21,22)/t17-/m1/s1
InChIKeyYDXOBWHNPBSRGS-QGZVFWFLSA-N
XLogP3.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dimethylphenyl)propanoic acid
CID 100554922
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,5-dimethylphenyl)propanoic acid
CID 100554998
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dichlorophenyl)propanoic acid
CID 125044995
(2R)-2-[benzenesulfonyl(methyl)amino]-3-(5-chloro-2-methylphenyl)propanoic acid
CID 100556280
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid
CID 100555355
3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241584
(2S)-3-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]propanoic acid
CID 100556144
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124
3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241710
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 100557554
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid
CID 100555513
2-[methyl-(4-methylphenyl)sulfonylamino]-4-sulfanylbutanoic acid
CID 22216999

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chloro-2-methylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid?
The IUPAC name of (2R)-3-(4-chloro-2-methylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid (CID 125045194) is (2R)-3-(4-chloro-2-methylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2R)-3-(4-chloro-2-methylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid?
The canonical SMILES for (2R)-3-(4-chloro-2-methylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid is Cc1ccc(S(=O)(=O)N(C)[C@H](Cc2ccc(Cl)cc2C)C(=O)O)cc1.
What is the InChIKey of (2R)-3-(4-chloro-2-methylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid?
The InChIKey is YDXOBWHNPBSRGS-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20ClNO4S/c1-12-4-8-16(9-5-12)25(23,24)20(3)17(18(21)22)11-14-6-7-15(19)10-13(14)2/h4-10,17H,11H2,1-3H3,(H,21,22)/t17-/m1/s1.
What are the key properties of (2R)-3-(4-chloro-2-methylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid?
(2R)-3-(4-chloro-2-methylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid has a molecular weight of 381.88 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-chloro-2-methylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 125045194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).