3-methyl-3-(prop-2-enoylamino)-2-sulfobutanoic acid

C8H13NO6S — CID 122583527

IUPAC3-methyl-3-(prop-2-enoylamino)-2-sulfobutanoic acid
SMILESC=CC(=O)NC(C)(C)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H13NO6S/c1-4-5(10)9-8(2,3)6(7(11)12)16(13,14)15/h4,6H,1H2,2-3H3,(H,9,10)(H,11,12)(H,13,14,15)
InChIKeyPNGRVOXWXAUAIX-UHFFFAOYSA-N
MW251.26 g/mol
LogP-0.59
Rot. Bonds5

About 3-methyl-3-(prop-2-enoylamino)-2-sulfobutanoic acid

3-methyl-3-(prop-2-enoylamino)-2-sulfobutanoic acid (PubChem CID 122583527) has the molecular formula C8H13NO6S and a molecular weight of 251.26 g/mol. Its IUPAC name is 3-methyl-3-(prop-2-enoylamino)-2-sulfobutanoic acid.

Molecular Properties

Compound Name3-methyl-3-(prop-2-enoylamino)-2-sulfobutanoic acid
PubChem CID122583527
Molecular FormulaC8H13NO6S
Molecular Weight251.26 g/mol
Exact Mass251.05
IUPAC Name3-methyl-3-(prop-2-enoylamino)-2-sulfobutanoic acid
SMILESC=CC(=O)NC(C)(C)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H13NO6S/c1-4-5(10)9-8(2,3)6(7(11)12)16(13,14)15/h4,6H,1H2,2-3H3,(H,9,10)(H,11,12)(H,13,14,15)
InChIKeyPNGRVOXWXAUAIX-UHFFFAOYSA-N
XLogP-0.59
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 18784390
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
CID 141386572
alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173293073
2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid
CID 163211981
3,3-bis(prop-2-enoylamino)pent-4-ene-2-sulfonic acid
CID 140562301
2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid
CID 175545779
azane;2,2-dimethyl-1-(prop-2-enoylamino)propane-1-sulfonic acid
CID 174724043
potassium;sodium;hydride;bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid)
CID 175213008
sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 175540739
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene
CID 157315544
N-[1-amino-1-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 87509338
N-tert-butylprop-2-enamide;sulfane
CID 158648389

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(prop-2-enoylamino)-2-sulfobutanoic acid?
The IUPAC name of 3-methyl-3-(prop-2-enoylamino)-2-sulfobutanoic acid (CID 122583527) is 3-methyl-3-(prop-2-enoylamino)-2-sulfobutanoic acid.
What is the SMILES notation for 3-methyl-3-(prop-2-enoylamino)-2-sulfobutanoic acid?
The canonical SMILES for 3-methyl-3-(prop-2-enoylamino)-2-sulfobutanoic acid is C=CC(=O)NC(C)(C)C(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-methyl-3-(prop-2-enoylamino)-2-sulfobutanoic acid?
The InChIKey is PNGRVOXWXAUAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO6S/c1-4-5(10)9-8(2,3)6(7(11)12)16(13,14)15/h4,6H,1H2,2-3H3,(H,9,10)(H,11,12)(H,13,14,15).
What are the key properties of 3-methyl-3-(prop-2-enoylamino)-2-sulfobutanoic acid?
3-methyl-3-(prop-2-enoylamino)-2-sulfobutanoic acid has a molecular weight of 251.26 g/mol, XLogP of -0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(prop-2-enoylamino)-2-sulfobutanoic acid is sourced from PubChem (CID 122583527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).