2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid

C10H21NO4S — CID 147723036

IUPAC2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid
SMILESCC(C)CCC(=O)NC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C10H21NO4S/c1-8(2)5-6-9(12)11-10(3,4)7-16(13,14)15/h8H,5-7H2,1-4H3,(H,11,12)(H,13,14,15)
InChIKeyGWYHQQFAVSRIDZ-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.21
Rot. Bonds6

About 2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid

2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid (PubChem CID 147723036) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid
PubChem CID147723036
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Name2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid
SMILESCC(C)CCC(=O)NC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C10H21NO4S/c1-8(2)5-6-9(12)11-10(3,4)7-16(13,14)15/h8H,5-7H2,1-4H3,(H,11,12)(H,13,14,15)
InChIKeyGWYHQQFAVSRIDZ-UHFFFAOYSA-N
XLogP1.21
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]azanium
CID 3097426
2-methyl-2-[3-[[methyl-[[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropoxy]methyl]amino]methoxy]propanoylamino]propane-1-sulfonic acid
CID 101427005
2-methyl-2-(3-octadecylsulfanylpropanoylamino)propane-1-sulfonic acid
CID 89264166
2-methyl-2-(3-octylsulfanylpropanoylamino)propane-1-sulfonic acid
CID 88832156
2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid
CID 20764777
N-(1-amino-2-methyl-1-oxopropan-2-yl)-4-methylpentanamide
CID 130214691
2-(2-tert-butylpentanoylamino)-2-methylpropane-1-sulfonic acid
CID 170108778
4-cyano-2-methyl-2-[3-[(2-methyl-1-sulfopropan-2-yl)amino]-3-oxopropyl]hexanoic acid
CID 23394734
2-[3-(9-methoxy-11-oxododecyl)sulfanylpropanoylamino]-2-methylpropane-1-sulfonic acid
CID 20802114
2-methyl-2-[(4-methyl-2-propan-2-ylpentanoyl)amino]propane-1-sulfonic acid;4-methyl-2-propan-2-ylpentanoic acid
CID 159773219
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid?
The IUPAC name of 2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid (CID 147723036) is 2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid.
What is the SMILES notation for 2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid?
The canonical SMILES for 2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid is CC(C)CCC(=O)NC(C)(C)CS(=O)(=O)O.
What is the InChIKey of 2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid?
The InChIKey is GWYHQQFAVSRIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-8(2)5-6-9(12)11-10(3,4)7-16(13,14)15/h8H,5-7H2,1-4H3,(H,11,12)(H,13,14,15).
What are the key properties of 2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid?
2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid has a molecular weight of 251.35 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-methylpentanoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 147723036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).