[hydroxymethyl(3-methylbutyl)amino]methanesulfonic acid

C7H17NO4S — CID 167409361

IUPAC[hydroxymethyl(3-methylbutyl)amino]methanesulfonic acid
SMILESCC(C)CCN(CO)CS(=O)(=O)O
InChIInChI=1S/C7H17NO4S/c1-7(2)3-4-8(5-9)6-13(10,11)12/h7,9H,3-6H2,1-2H3,(H,10,11,12)
InChIKeyBEQFKECCTOLFBI-UHFFFAOYSA-N
MW211.28 g/mol
LogP0.13
Rot. Bonds6

About [hydroxymethyl(3-methylbutyl)amino]methanesulfonic acid

[hydroxymethyl(3-methylbutyl)amino]methanesulfonic acid (PubChem CID 167409361) has the molecular formula C7H17NO4S and a molecular weight of 211.28 g/mol. Its IUPAC name is [hydroxymethyl(3-methylbutyl)amino]methanesulfonic acid.

Molecular Properties

Compound Name[hydroxymethyl(3-methylbutyl)amino]methanesulfonic acid
PubChem CID167409361
Molecular FormulaC7H17NO4S
Molecular Weight211.28 g/mol
Exact Mass211.09
IUPAC Name[hydroxymethyl(3-methylbutyl)amino]methanesulfonic acid
SMILESCC(C)CCN(CO)CS(=O)(=O)O
InChIInChI=1S/C7H17NO4S/c1-7(2)3-4-8(5-9)6-13(10,11)12/h7,9H,3-6H2,1-2H3,(H,10,11,12)
InChIKeyBEQFKECCTOLFBI-UHFFFAOYSA-N
XLogP0.13
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-methylbutyl(2-methylsulfonylethyl)amino]ethanol
CID 174108432
bis(3-methylbutan-1-ol);sulfuric acid
CID 71441144
3-[3-hydroxypropyl(3-methylbutyl)amino]propan-1-ol
CID 139910076
2-[3-methylbutyl(2-oxoboranylsulfonylethyl)amino]ethanol
CID 171717092
lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708
2-[bis(3-methylbutyl)amino]-N-(2-hydroxyethyl)acetamide
CID 107870710
2-[3-methylbutyl(propyl)amino]acetic acid
CID 61008977
1-[bis(3-methylbutyl)amino]pentan-2-one
CID 107870488
N-ethyl-3-methyl-N-(2-methylsulfonylethyl)butan-1-amine
CID 59762109
3-hydroxy-N,N-bis(3-methylbutyl)propane-1-sulfonamide
CID 107871668
[2-hydroxyethyl-[1-hydroxy-2-(hydroxymethyl)-4-methylpentan-2-yl]amino]methanesulfonic acid
CID 167409196
3-[bis(3-methylbutyl)amino]propanamide
CID 103601317

Frequently Asked Questions

What is the IUPAC name of [hydroxymethyl(3-methylbutyl)amino]methanesulfonic acid?
The IUPAC name of [hydroxymethyl(3-methylbutyl)amino]methanesulfonic acid (CID 167409361) is [hydroxymethyl(3-methylbutyl)amino]methanesulfonic acid.
What is the SMILES notation for [hydroxymethyl(3-methylbutyl)amino]methanesulfonic acid?
The canonical SMILES for [hydroxymethyl(3-methylbutyl)amino]methanesulfonic acid is CC(C)CCN(CO)CS(=O)(=O)O.
What is the InChIKey of [hydroxymethyl(3-methylbutyl)amino]methanesulfonic acid?
The InChIKey is BEQFKECCTOLFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO4S/c1-7(2)3-4-8(5-9)6-13(10,11)12/h7,9H,3-6H2,1-2H3,(H,10,11,12).
What are the key properties of [hydroxymethyl(3-methylbutyl)amino]methanesulfonic acid?
[hydroxymethyl(3-methylbutyl)amino]methanesulfonic acid has a molecular weight of 211.28 g/mol, XLogP of 0.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxymethyl(3-methylbutyl)amino]methanesulfonic acid is sourced from PubChem (CID 167409361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).