2-(1-amino-2-phenylpropan-2-yl)sulfonylpropanedioic acid

C12H15NO6S — CID 175173327

IUPAC2-(1-amino-2-phenylpropan-2-yl)sulfonylpropanedioic acid
SMILESCC(CN)(c1ccccc1)S(=O)(=O)C(C(=O)O)C(=O)O
InChIInChI=1S/C12H15NO6S/c1-12(7-13,8-5-3-2-4-6-8)20(18,19)9(10(14)15)11(16)17/h2-6,9H,7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyCFVSSVGEJOGINY-UHFFFAOYSA-N
MW301.32 g/mol
LogP-0.19
Rot. Bonds6

About 2-(1-amino-2-phenylpropan-2-yl)sulfonylpropanedioic acid

2-(1-amino-2-phenylpropan-2-yl)sulfonylpropanedioic acid (PubChem CID 175173327) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-(1-amino-2-phenylpropan-2-yl)sulfonylpropanedioic acid.

Molecular Properties

Compound Name2-(1-amino-2-phenylpropan-2-yl)sulfonylpropanedioic acid
PubChem CID175173327
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name2-(1-amino-2-phenylpropan-2-yl)sulfonylpropanedioic acid
SMILESCC(CN)(c1ccccc1)S(=O)(=O)C(C(=O)O)C(=O)O
InChIInChI=1S/C12H15NO6S/c1-12(7-13,8-5-3-2-4-6-8)20(18,19)9(10(14)15)11(16)17/h2-6,9H,7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyCFVSSVGEJOGINY-UHFFFAOYSA-N
XLogP-0.19
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-methyl-4-phenylpentanoic acid
CID 11287233
4-amino-2,3-dimethyl-2-phenylbutanoic acid
CID 143150739
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CID 17039439
6-amino-5-methyl-5-phenylhexanoic acid
CID 146308084
tert-butylbenzene;sulfuric acid;hydrochloride
CID 175109933
2-tert-butyl-4-hydroxy-4-phenylpentanoic acid
CID 83139569
2,6-bis(benzenesulfonyl)-2,6-diphenylheptan-4-one
CID 174469215
2-(aminomethyl)-3-methyl-3-phenylbutanamide
CID 139627038
N-(1-amino-2-phenylpropan-2-yl)-3-methylbutane-1-sulfonamide
CID 105060592
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295
2-amino-1,1-diphenylethanol;2-methylpropane
CID 143904354
2-(2-phenylpropan-2-yl)benzenesulfonamide
CID 23126425

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2-phenylpropan-2-yl)sulfonylpropanedioic acid?
The IUPAC name of 2-(1-amino-2-phenylpropan-2-yl)sulfonylpropanedioic acid (CID 175173327) is 2-(1-amino-2-phenylpropan-2-yl)sulfonylpropanedioic acid.
What is the SMILES notation for 2-(1-amino-2-phenylpropan-2-yl)sulfonylpropanedioic acid?
The canonical SMILES for 2-(1-amino-2-phenylpropan-2-yl)sulfonylpropanedioic acid is CC(CN)(c1ccccc1)S(=O)(=O)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-amino-2-phenylpropan-2-yl)sulfonylpropanedioic acid?
The InChIKey is CFVSSVGEJOGINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6S/c1-12(7-13,8-5-3-2-4-6-8)20(18,19)9(10(14)15)11(16)17/h2-6,9H,7,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-(1-amino-2-phenylpropan-2-yl)sulfonylpropanedioic acid?
2-(1-amino-2-phenylpropan-2-yl)sulfonylpropanedioic acid has a molecular weight of 301.32 g/mol, XLogP of -0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2-phenylpropan-2-yl)sulfonylpropanedioic acid is sourced from PubChem (CID 175173327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).