2-(2,2-dimethylpropanoylamino)-3-sulfopropanoic acid

C8H15NO6S — CID 134470772

IUPAC2-(2,2-dimethylpropanoylamino)-3-sulfopropanoic acid
SMILESCC(C)(C)C(=O)NC(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C8H15NO6S/c1-8(2,3)7(12)9-5(6(10)11)4-16(13,14)15/h5H,4H2,1-3H3,(H,9,12)(H,10,11)(H,13,14,15)
InChIKeySSZZZUOSYQMCCX-UHFFFAOYSA-N
MW253.28 g/mol
LogP-0.51
Rot. Bonds4

About 2-(2,2-dimethylpropanoylamino)-3-sulfopropanoic acid

2-(2,2-dimethylpropanoylamino)-3-sulfopropanoic acid (PubChem CID 134470772) has the molecular formula C8H15NO6S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylamino)-3-sulfopropanoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylamino)-3-sulfopropanoic acid
PubChem CID134470772
Molecular FormulaC8H15NO6S
Molecular Weight253.28 g/mol
Exact Mass253.06
IUPAC Name2-(2,2-dimethylpropanoylamino)-3-sulfopropanoic acid
SMILESCC(C)(C)C(=O)NC(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C8H15NO6S/c1-8(2,3)7(12)9-5(6(10)11)4-16(13,14)15/h5H,4H2,1-3H3,(H,9,12)(H,10,11)(H,13,14,15)
InChIKeySSZZZUOSYQMCCX-UHFFFAOYSA-N
XLogP-0.51
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride
CID 173222735
2-(2,2-dimethylpropanoylamino)-4-ethylsulfonylbutanoic acid
CID 108731672
(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutane-1-sulfonic acid
CID 10562712
(2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid
CID 30053119
(2R)-2-[2-(2,2-dimethylpropanoylamino)propanoylamino]-3-hydroxypropanoic acid
CID 80750475
(2R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]propanoic acid
CID 80750513
2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid
CID 46203444
2-(2,2-dimethylpropanoylamino)-3-(1-methylcyclopentyl)propanoic acid
CID 174649408
(2R)-2-acetamido-3-[(2S)-2-acetamido-3-sulfopropanoyl]sulfanylpropanoic acid
CID 57304423
2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 16770506
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
(2R)-3-hydroxy-2-[[2-methyl-2-(methylamino)propanoyl]amino]propanoic acid
CID 80750284

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylamino)-3-sulfopropanoic acid?
The IUPAC name of 2-(2,2-dimethylpropanoylamino)-3-sulfopropanoic acid (CID 134470772) is 2-(2,2-dimethylpropanoylamino)-3-sulfopropanoic acid.
What is the SMILES notation for 2-(2,2-dimethylpropanoylamino)-3-sulfopropanoic acid?
The canonical SMILES for 2-(2,2-dimethylpropanoylamino)-3-sulfopropanoic acid is CC(C)(C)C(=O)NC(CS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropanoylamino)-3-sulfopropanoic acid?
The InChIKey is SSZZZUOSYQMCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO6S/c1-8(2,3)7(12)9-5(6(10)11)4-16(13,14)15/h5H,4H2,1-3H3,(H,9,12)(H,10,11)(H,13,14,15).
What are the key properties of 2-(2,2-dimethylpropanoylamino)-3-sulfopropanoic acid?
2-(2,2-dimethylpropanoylamino)-3-sulfopropanoic acid has a molecular weight of 253.28 g/mol, XLogP of -0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylamino)-3-sulfopropanoic acid is sourced from PubChem (CID 134470772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).