5-amino-4-methyl-5-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid

C11H21NO5S — CID 174809959

IUPAC5-amino-4-methyl-5-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid
SMILESC=C(C)C(=O)OC(C)(N)C(C)C(CC)S(=O)(=O)O
InChIInChI=1S/C11H21NO5S/c1-6-9(18(14,15)16)8(4)11(5,12)17-10(13)7(2)3/h8-9H,2,6,12H2,1,3-5H3,(H,14,15,16)
InChIKeyCTQJKIXAORCFFS-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.08
Rot. Bonds6

About 5-amino-4-methyl-5-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid

5-amino-4-methyl-5-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid (PubChem CID 174809959) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is 5-amino-4-methyl-5-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid.

Molecular Properties

Compound Name5-amino-4-methyl-5-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid
PubChem CID174809959
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name5-amino-4-methyl-5-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid
SMILESC=C(C)C(=O)OC(C)(N)C(C)C(CC)S(=O)(=O)O
InChIInChI=1S/C11H21NO5S/c1-6-9(18(14,15)16)8(4)11(5,12)17-10(13)7(2)3/h8-9H,2,6,12H2,1,3-5H3,(H,14,15,16)
InChIKeyCTQJKIXAORCFFS-UHFFFAOYSA-N
XLogP1.08
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(2-methylprop-2-enoyloxy)-2-(prop-2-enoylamino)hexane-1,4-disulfonic acid
CID 123603449
(3-acetyloxy-2-methylbutan-2-yl) 2-methylprop-2-enoate
CID 21403547
(4S)-4-methylhexane-3-sulfonic acid
CID 118543691
4-methylhexane-3-sulfonic acid
CID 175310277
2-hydroxy-6-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid
CID 174585687
2-methoxy-1-[2-methylidene-4-(2-methylprop-2-enoyloxy)butanoyl]oxypentane-3-sulfonic acid
CID 175520936
[4,4,6-trimethyl-3-[2-(2-methylprop-2-enoyloxy)ethyl]octyl] 2-methylprop-2-enoate
CID 22381523
(3-ethyl-2,4-dimethylhexan-3-yl) 2-methylprop-2-enoate
CID 160518137
1,1,2-triaminoethyl 2-methylprop-2-enoate;hydrochloride
CID 87615318
1,1-dihydroxyethyl 2-methylprop-2-enoate
CID 54314895
(1-ethoxy-2-methylpropan-2-yl) 2-methylprop-2-enoate
CID 20643876
butan-2-ol;ethyl 2-methylprop-2-enoate
CID 91162607

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-methyl-5-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid?
The IUPAC name of 5-amino-4-methyl-5-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid (CID 174809959) is 5-amino-4-methyl-5-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid.
What is the SMILES notation for 5-amino-4-methyl-5-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid?
The canonical SMILES for 5-amino-4-methyl-5-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid is C=C(C)C(=O)OC(C)(N)C(C)C(CC)S(=O)(=O)O.
What is the InChIKey of 5-amino-4-methyl-5-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid?
The InChIKey is CTQJKIXAORCFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-6-9(18(14,15)16)8(4)11(5,12)17-10(13)7(2)3/h8-9H,2,6,12H2,1,3-5H3,(H,14,15,16).
What are the key properties of 5-amino-4-methyl-5-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid?
5-amino-4-methyl-5-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid has a molecular weight of 279.36 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-methyl-5-(2-methylprop-2-enoyloxy)hexane-3-sulfonic acid is sourced from PubChem (CID 174809959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).