1-amino-3-(2,6-diethylphenyl)-3-methoxy-2-oxopropane-1-sulfonic acid

C14H21NO5S — CID 20977237

IUPAC1-amino-3-(2,6-diethylphenyl)-3-methoxy-2-oxopropane-1-sulfonic acid
SMILESCCc1cccc(CC)c1C(OC)C(=O)C(N)S(=O)(=O)O
InChIInChI=1S/C14H21NO5S/c1-4-9-7-6-8-10(5-2)11(9)13(20-3)12(16)14(15)21(17,18)19/h6-8,13-14H,4-5,15H2,1-3H3,(H,17,18,19)
InChIKeyVGIUSOWRYDHKSZ-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.24
Rot. Bonds7

About 1-amino-3-(2,6-diethylphenyl)-3-methoxy-2-oxopropane-1-sulfonic acid

1-amino-3-(2,6-diethylphenyl)-3-methoxy-2-oxopropane-1-sulfonic acid (PubChem CID 20977237) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-amino-3-(2,6-diethylphenyl)-3-methoxy-2-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name1-amino-3-(2,6-diethylphenyl)-3-methoxy-2-oxopropane-1-sulfonic acid
PubChem CID20977237
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name1-amino-3-(2,6-diethylphenyl)-3-methoxy-2-oxopropane-1-sulfonic acid
SMILESCCc1cccc(CC)c1C(OC)C(=O)C(N)S(=O)(=O)O
InChIInChI=1S/C14H21NO5S/c1-4-9-7-6-8-10(5-2)11(9)13(20-3)12(16)14(15)21(17,18)19/h6-8,13-14H,4-5,15H2,1-3H3,(H,17,18,19)
InChIKeyVGIUSOWRYDHKSZ-UHFFFAOYSA-N
XLogP1.24
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2,6-diethylphenyl)-3-methoxy-2-oxopropane-1-sulfonic acid?
The IUPAC name of 1-amino-3-(2,6-diethylphenyl)-3-methoxy-2-oxopropane-1-sulfonic acid (CID 20977237) is 1-amino-3-(2,6-diethylphenyl)-3-methoxy-2-oxopropane-1-sulfonic acid.
What is the SMILES notation for 1-amino-3-(2,6-diethylphenyl)-3-methoxy-2-oxopropane-1-sulfonic acid?
The canonical SMILES for 1-amino-3-(2,6-diethylphenyl)-3-methoxy-2-oxopropane-1-sulfonic acid is CCc1cccc(CC)c1C(OC)C(=O)C(N)S(=O)(=O)O.
What is the InChIKey of 1-amino-3-(2,6-diethylphenyl)-3-methoxy-2-oxopropane-1-sulfonic acid?
The InChIKey is VGIUSOWRYDHKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-4-9-7-6-8-10(5-2)11(9)13(20-3)12(16)14(15)21(17,18)19/h6-8,13-14H,4-5,15H2,1-3H3,(H,17,18,19).
What are the key properties of 1-amino-3-(2,6-diethylphenyl)-3-methoxy-2-oxopropane-1-sulfonic acid?
1-amino-3-(2,6-diethylphenyl)-3-methoxy-2-oxopropane-1-sulfonic acid has a molecular weight of 315.39 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2,6-diethylphenyl)-3-methoxy-2-oxopropane-1-sulfonic acid is sourced from PubChem (CID 20977237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).