(2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid

C16H16INO4S — CID 125045134

IUPAC(2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid
SMILESCN([C@H](Cc1ccc(I)cc1)C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16INO4S/c1-18(23(21,22)14-5-3-2-4-6-14)15(16(19)20)11-12-7-9-13(17)10-8-12/h2-10,15H,11H2,1H3,(H,19,20)/t15-/m1/s1
InChIKeyRVBUYLLYNQQVIT-OAHLLOKOSA-N
MW445.28 g/mol
LogP2.61
Rot. Bonds6

About (2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid

(2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid (PubChem CID 125045134) has the molecular formula C16H16INO4S and a molecular weight of 445.28 g/mol. Its IUPAC name is (2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid
PubChem CID125045134
Molecular FormulaC16H16INO4S
Molecular Weight445.28 g/mol
Exact Mass444.98
IUPAC Name(2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid
SMILESCN([C@H](Cc1ccc(I)cc1)C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16INO4S/c1-18(23(21,22)14-5-3-2-4-6-14)15(16(19)20)11-12-7-9-13(17)10-8-12/h2-10,15H,11H2,1H3,(H,19,20)/t15-/m1/s1
InChIKeyRVBUYLLYNQQVIT-OAHLLOKOSA-N
XLogP2.61
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124
2-[benzenesulfonyl(methyl)amino]-3-(3-bromophenyl)propanoic acid
CID 133241622
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 100557158
2-[methyl(naphthalen-2-ylsulfonyl)amino]-3-phenylpropanoic acid
CID 19703222
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethylphenyl)propanoic acid
CID 100555513
(2R)-2-[benzenesulfonyl(methyl)amino]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 125045170
3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241584
(2R)-2-(diethylamino)-3-(4-iodophenyl)propanoic acid
CID 100552636
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-ethoxyphenyl)propanoic acid
CID 100557107
(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
(2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 69493089

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid?
The IUPAC name of (2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid (CID 125045134) is (2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid?
The canonical SMILES for (2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid is CN([C@H](Cc1ccc(I)cc1)C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid?
The InChIKey is RVBUYLLYNQQVIT-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16INO4S/c1-18(23(21,22)14-5-3-2-4-6-14)15(16(19)20)11-12-7-9-13(17)10-8-12/h2-10,15H,11H2,1H3,(H,19,20)/t15-/m1/s1.
What are the key properties of (2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid?
(2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid has a molecular weight of 445.28 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid is sourced from PubChem (CID 125045134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).