(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid

C16H16ClNO4S — CID 125045124

IUPAC(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
SMILESCN([C@H](Cc1ccccc1)C(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO4S/c1-18(23(21,22)14-9-7-13(17)8-10-14)15(16(19)20)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,19,20)/t15-/m1/s1
InChIKeyQBRPTSMVGLDGPI-OAHLLOKOSA-N
MW353.83 g/mol
LogP2.66
Rot. Bonds6

About (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid

(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid (PubChem CID 125045124) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
PubChem CID125045124
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Name(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
SMILESCN([C@H](Cc1ccccc1)C(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO4S/c1-18(23(21,22)14-9-7-13(17)8-10-14)15(16(19)20)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,19,20)/t15-/m1/s1
InChIKeyQBRPTSMVGLDGPI-OAHLLOKOSA-N
XLogP2.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid
CID 100555513
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 100557158
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid
CID 100555355
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid
CID 100557107
(2S)-3-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]propanoic acid
CID 100556144
2-[methyl(naphthalen-2-ylsulfonyl)amino]-3-phenylpropanoic acid
CID 19703222
(2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid
CID 125045134
(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
2-[benzenesulfonyl(methyl)amino]-3-(3-bromophenyl)propanoic acid
CID 133241622
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid (CID 125045124) is (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid is CN([C@H](Cc1ccccc1)C(=O)O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid?
The InChIKey is QBRPTSMVGLDGPI-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c1-18(23(21,22)14-9-7-13(17)8-10-14)15(16(19)20)11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,19,20)/t15-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid?
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid has a molecular weight of 353.83 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 125045124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).