(2R)-2-(2-methylprop-2-enylsulfonylamino)-2-phenylacetic acid

C12H15NO4S — CID 122069455

IUPAC(2R)-2-(2-methylprop-2-enylsulfonylamino)-2-phenylacetic acid
SMILESC=C(C)CS(=O)(=O)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c1-9(2)8-18(16,17)13-11(12(14)15)10-6-4-3-5-7-10/h3-7,11,13H,1,8H2,2H3,(H,14,15)/t11-/m1/s1
InChIKeyJAJHUSGGZPEJJM-LLVKDONJSA-N
MW269.32 g/mol
LogP1.31
Rot. Bonds6

About (2R)-2-(2-methylprop-2-enylsulfonylamino)-2-phenylacetic acid

(2R)-2-(2-methylprop-2-enylsulfonylamino)-2-phenylacetic acid (PubChem CID 122069455) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (2R)-2-(2-methylprop-2-enylsulfonylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-(2-methylprop-2-enylsulfonylamino)-2-phenylacetic acid
PubChem CID122069455
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(2R)-2-(2-methylprop-2-enylsulfonylamino)-2-phenylacetic acid
SMILESC=C(C)CS(=O)(=O)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C12H15NO4S/c1-9(2)8-18(16,17)13-11(12(14)15)10-6-4-3-5-7-10/h3-7,11,13H,1,8H2,2H3,(H,14,15)/t11-/m1/s1
InChIKeyJAJHUSGGZPEJJM-LLVKDONJSA-N
XLogP1.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2-methylsulfonylethylsulfonylamino)-2-phenylacetic acid
CID 103862434
(2S)-2-(benzylsulfonylamino)-2-phenylacetic acid
CID 103862430
2-(butylsulfonylamino)-2-phenylacetic acid
CID 16775375
(2S)-2-(2-methoxypropylsulfonylamino)-2-phenylacetic acid
CID 122067686
(2S)-2-(ethylsulfamoylamino)-2-phenylacetic acid
CID 103862444
(2S)-2-(tert-butylsulfonylamino)-2-phenylacetic acid
CID 104897086
(2R)-2-(cyclobutylmethylsulfonylamino)-2-phenylacetic acid
CID 122069426
(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-2-phenylacetic acid
CID 103862426
(2R)-2-(benzenesulfonamido)-2-phenylacetic acid
CID 2062887
(2S)-2-(2-methylprop-2-enoylamino)-2-phenylacetic acid
CID 22846521
(2R)-2-(hexan-3-ylsulfonylamino)-2-phenylacetic acid
CID 122069461
(2R)-2-phenyl-2-(3-phenylmethoxypropylsulfonylamino)acetic acid
CID 114286000

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-methylprop-2-enylsulfonylamino)-2-phenylacetic acid?
The IUPAC name of (2R)-2-(2-methylprop-2-enylsulfonylamino)-2-phenylacetic acid (CID 122069455) is (2R)-2-(2-methylprop-2-enylsulfonylamino)-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-(2-methylprop-2-enylsulfonylamino)-2-phenylacetic acid?
The canonical SMILES for (2R)-2-(2-methylprop-2-enylsulfonylamino)-2-phenylacetic acid is C=C(C)CS(=O)(=O)N[C@@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-2-(2-methylprop-2-enylsulfonylamino)-2-phenylacetic acid?
The InChIKey is JAJHUSGGZPEJJM-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9(2)8-18(16,17)13-11(12(14)15)10-6-4-3-5-7-10/h3-7,11,13H,1,8H2,2H3,(H,14,15)/t11-/m1/s1.
What are the key properties of (2R)-2-(2-methylprop-2-enylsulfonylamino)-2-phenylacetic acid?
(2R)-2-(2-methylprop-2-enylsulfonylamino)-2-phenylacetic acid has a molecular weight of 269.32 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-methylprop-2-enylsulfonylamino)-2-phenylacetic acid is sourced from PubChem (CID 122069455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).