(2R)-2-(hexan-3-ylsulfonylamino)-2-phenylacetic acid

C14H21NO4S — CID 122069461

IUPAC(2R)-2-(hexan-3-ylsulfonylamino)-2-phenylacetic acid
SMILESCCCC(CC)S(=O)(=O)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C14H21NO4S/c1-3-8-12(4-2)20(18,19)15-13(14(16)17)11-9-6-5-7-10-11/h5-7,9-10,12-13,15H,3-4,8H2,1-2H3,(H,16,17)/t12?,13-/m1/s1
InChIKeyVPAICDSMBWFXHG-ZGTCLIOFSA-N
MW299.39 g/mol
LogP2.31
Rot. Bonds8

About (2R)-2-(hexan-3-ylsulfonylamino)-2-phenylacetic acid

(2R)-2-(hexan-3-ylsulfonylamino)-2-phenylacetic acid (PubChem CID 122069461) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is (2R)-2-(hexan-3-ylsulfonylamino)-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-(hexan-3-ylsulfonylamino)-2-phenylacetic acid
PubChem CID122069461
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name(2R)-2-(hexan-3-ylsulfonylamino)-2-phenylacetic acid
SMILESCCCC(CC)S(=O)(=O)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C14H21NO4S/c1-3-8-12(4-2)20(18,19)15-13(14(16)17)11-9-6-5-7-10-11/h5-7,9-10,12-13,15H,3-4,8H2,1-2H3,(H,16,17)/t12?,13-/m1/s1
InChIKeyVPAICDSMBWFXHG-ZGTCLIOFSA-N
XLogP2.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(butylsulfonylamino)-2-phenylacetic acid
CID 16775375
(2S)-2-(ethylsulfamoylamino)-2-phenylacetic acid
CID 103862444
(2S)-2-[[butyl(methyl)sulfamoyl]amino]-2-phenylacetic acid
CID 103862421
(2S)-2-(tert-butylsulfonylamino)-2-phenylacetic acid
CID 104897086
(2S)-2-(2-methylsulfonylethylsulfonylamino)-2-phenylacetic acid
CID 103862434
(2S)-2-(pentan-2-ylcarbamoylamino)-2-phenylacetic acid
CID 113363099
(2R)-2-(2-methylpentanoylamino)-2-phenylacetic acid
CID 61144889
(2R)-2-(benzenesulfonamido)-2-phenylacetic acid
CID 2062887
(2S)-2-(benzylsulfonylamino)-2-phenylacetic acid
CID 103862430
(2S)-2-[[(2S)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 103871030
(2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 113342407
(2R)-2-(2-methylprop-2-enylsulfonylamino)-2-phenylacetic acid
CID 122069455

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(hexan-3-ylsulfonylamino)-2-phenylacetic acid?
The IUPAC name of (2R)-2-(hexan-3-ylsulfonylamino)-2-phenylacetic acid (CID 122069461) is (2R)-2-(hexan-3-ylsulfonylamino)-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-(hexan-3-ylsulfonylamino)-2-phenylacetic acid?
The canonical SMILES for (2R)-2-(hexan-3-ylsulfonylamino)-2-phenylacetic acid is CCCC(CC)S(=O)(=O)N[C@@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-2-(hexan-3-ylsulfonylamino)-2-phenylacetic acid?
The InChIKey is VPAICDSMBWFXHG-ZGTCLIOFSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-3-8-12(4-2)20(18,19)15-13(14(16)17)11-9-6-5-7-10-11/h5-7,9-10,12-13,15H,3-4,8H2,1-2H3,(H,16,17)/t12?,13-/m1/s1.
What are the key properties of (2R)-2-(hexan-3-ylsulfonylamino)-2-phenylacetic acid?
(2R)-2-(hexan-3-ylsulfonylamino)-2-phenylacetic acid has a molecular weight of 299.39 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(hexan-3-ylsulfonylamino)-2-phenylacetic acid is sourced from PubChem (CID 122069461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).