4-amino-1-(2-methylnonan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid

C14H27NO6S — CID 18323596

IUPAC4-amino-1-(2-methylnonan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCCCC(OC(=O)C(CC(N)=O)S(=O)(=O)O)C(C)C
InChIInChI=1S/C14H27NO6S/c1-4-5-6-7-8-11(10(2)3)21-14(17)12(9-13(15)16)22(18,19)20/h10-12H,4-9H2,1-3H3,(H2,15,16)(H,18,19,20)
InChIKeyFVSGTFATIZAWRN-UHFFFAOYSA-N
MW337.44 g/mol
LogP1.66
Rot. Bonds11

About 4-amino-1-(2-methylnonan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid

4-amino-1-(2-methylnonan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid (PubChem CID 18323596) has the molecular formula C14H27NO6S and a molecular weight of 337.44 g/mol. Its IUPAC name is 4-amino-1-(2-methylnonan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Name4-amino-1-(2-methylnonan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid
PubChem CID18323596
Molecular FormulaC14H27NO6S
Molecular Weight337.44 g/mol
Exact Mass337.16
IUPAC Name4-amino-1-(2-methylnonan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCCCC(OC(=O)C(CC(N)=O)S(=O)(=O)O)C(C)C
InChIInChI=1S/C14H27NO6S/c1-4-5-6-7-8-11(10(2)3)21-14(17)12(9-13(15)16)22(18,19)20/h10-12H,4-9H2,1-3H3,(H2,15,16)(H,18,19,20)
InChIKeyFVSGTFATIZAWRN-UHFFFAOYSA-N
XLogP1.66
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-ethoxy-1-oxodocosane-2-sulfonic acid
CID 98160424
(2R)-1-ethoxy-1-oxododecane-2-sulfonic acid
CID 96570930
2-methyldecan-3-yl hydrogen sulfate
CID 154505461
disodium;hydride;4-octadecan-9-yloxy-4-oxo-3-sulfobutanoic acid
CID 173009951
4-(3-ethyloctan-4-yloxy)-4-oxo-3-sulfobutanoic acid
CID 22376308
2-methylnonan-3-yl propyl carbonate
CID 129131693
1-hexoxy-1-oxododecane-2-sulfonic acid
CID 19930611
1-oxo-1-phosphanyloxydodecane-2-sulfonic acid
CID 139630899
2-methylheptan-3-yl hydrogen carbonate
CID 87132104
2-methyl-3-(2-methyloctadecan-3-yloxy)octadecane
CID 19369989
[(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate
CID 91012006
[(3R)-1-amino-1-oxononan-3-yl] methanesulfonate
CID 54239775

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-methylnonan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of 4-amino-1-(2-methylnonan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid (CID 18323596) is 4-amino-1-(2-methylnonan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for 4-amino-1-(2-methylnonan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for 4-amino-1-(2-methylnonan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid is CCCCCCC(OC(=O)C(CC(N)=O)S(=O)(=O)O)C(C)C.
What is the InChIKey of 4-amino-1-(2-methylnonan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is FVSGTFATIZAWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO6S/c1-4-5-6-7-8-11(10(2)3)21-14(17)12(9-13(15)16)22(18,19)20/h10-12H,4-9H2,1-3H3,(H2,15,16)(H,18,19,20).
What are the key properties of 4-amino-1-(2-methylnonan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid?
4-amino-1-(2-methylnonan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 337.44 g/mol, XLogP of 1.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-methylnonan-3-yloxy)-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 18323596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).