2-ethyl-3-methyl-4-(6-sulfo-1,3-benzoxazol-2-yl)butanoic acid

C14H17NO6S — CID 151796278

IUPAC2-ethyl-3-methyl-4-(6-sulfo-1,3-benzoxazol-2-yl)butanoic acid
SMILESCCC(C(=O)O)C(C)Cc1nc2ccc(S(=O)(=O)O)cc2o1
InChIInChI=1S/C14H17NO6S/c1-3-10(14(16)17)8(2)6-13-15-11-5-4-9(22(18,19)20)7-12(11)21-13/h4-5,7-8,10H,3,6H2,1-2H3,(H,16,17)(H,18,19,20)
InChIKeyRXQUXOAMDBOJMK-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.36
Rot. Bonds6

About 2-ethyl-3-methyl-4-(6-sulfo-1,3-benzoxazol-2-yl)butanoic acid

2-ethyl-3-methyl-4-(6-sulfo-1,3-benzoxazol-2-yl)butanoic acid (PubChem CID 151796278) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-ethyl-3-methyl-4-(6-sulfo-1,3-benzoxazol-2-yl)butanoic acid.

Molecular Properties

Compound Name2-ethyl-3-methyl-4-(6-sulfo-1,3-benzoxazol-2-yl)butanoic acid
PubChem CID151796278
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Name2-ethyl-3-methyl-4-(6-sulfo-1,3-benzoxazol-2-yl)butanoic acid
SMILESCCC(C(=O)O)C(C)Cc1nc2ccc(S(=O)(=O)O)cc2o1
InChIInChI=1S/C14H17NO6S/c1-3-10(14(16)17)8(2)6-13-15-11-5-4-9(22(18,19)20)7-12(11)21-13/h4-5,7-8,10H,3,6H2,1-2H3,(H,16,17)(H,18,19,20)
InChIKeyRXQUXOAMDBOJMK-UHFFFAOYSA-N
XLogP2.36
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.36
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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Related Compounds

2-(2-methylpropyl)-1,3-benzoxazole-6-sulfonyl chloride
CID 82358036
2-(methylsulfonylmethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358037
2-(3-hydroxybutyl)-1,3-benzoxazole-6-carboxylic acid
CID 81358141
2-(hydroxymethyl)-1,3-benzoxazole-6-sulfonamide
CID 118848958
2-(2-methylbutyl)-1,3-benzoxazol-6-amine
CID 112694836
2-butyl-1,3-benzoxazole-6-sulfonyl chloride
CID 82358031
N-[(2S)-butan-2-yl]-4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazine-1-carboxamide
CID 93072289
2-(2,3,3-trimethylbutyl)-1,3-benzoxazole-5-carboxylic acid
CID 81358696
2-[(4-methylpiperazin-1-yl)methyl]-1,3-benzoxazole-6-carboxylic acid
CID 83949597
2-(2-methylsulfanylethyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357823
2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]butanoic acid
CID 117098396
2-[(2-methylpropan-2-yl)oxymethyl]-1,3-benzoxazole-6-carboxylic acid
CID 112605925

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-4-(6-sulfo-1,3-benzoxazol-2-yl)butanoic acid?
The IUPAC name of 2-ethyl-3-methyl-4-(6-sulfo-1,3-benzoxazol-2-yl)butanoic acid (CID 151796278) is 2-ethyl-3-methyl-4-(6-sulfo-1,3-benzoxazol-2-yl)butanoic acid.
What is the SMILES notation for 2-ethyl-3-methyl-4-(6-sulfo-1,3-benzoxazol-2-yl)butanoic acid?
The canonical SMILES for 2-ethyl-3-methyl-4-(6-sulfo-1,3-benzoxazol-2-yl)butanoic acid is CCC(C(=O)O)C(C)Cc1nc2ccc(S(=O)(=O)O)cc2o1.
What is the InChIKey of 2-ethyl-3-methyl-4-(6-sulfo-1,3-benzoxazol-2-yl)butanoic acid?
The InChIKey is RXQUXOAMDBOJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6S/c1-3-10(14(16)17)8(2)6-13-15-11-5-4-9(22(18,19)20)7-12(11)21-13/h4-5,7-8,10H,3,6H2,1-2H3,(H,16,17)(H,18,19,20).
What are the key properties of 2-ethyl-3-methyl-4-(6-sulfo-1,3-benzoxazol-2-yl)butanoic acid?
2-ethyl-3-methyl-4-(6-sulfo-1,3-benzoxazol-2-yl)butanoic acid has a molecular weight of 327.36 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-4-(6-sulfo-1,3-benzoxazol-2-yl)butanoic acid is sourced from PubChem (CID 151796278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).