3-[methyl-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid

C23H24N4O7S — CID 67354085

IUPAC3-[methyl-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
SMILESCc1ccccc1S(=O)(=O)NC(=O)Nc1cccc(-c2cc(C(=O)N(C)C(C)CC(=O)O)on2)c1
InChIInChI=1S/C23H24N4O7S/c1-14-7-4-5-10-20(14)35(32,33)26-23(31)24-17-9-6-8-16(12-17)18-13-19(34-25-18)22(30)27(3)15(2)11-21(28)29/h4-10,12-13,15H,11H2,1-3H3,(H,28,29)(H2,24,26,31)
InChIKeyRYLDITPJDGWUQY-UHFFFAOYSA-N
MW500.53 g/mol
LogP3.10
Rot. Bonds8

About 3-[methyl-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid

3-[methyl-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid (PubChem CID 67354085) has the molecular formula C23H24N4O7S and a molecular weight of 500.53 g/mol. Its IUPAC name is 3-[methyl-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[methyl-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
PubChem CID67354085
Molecular FormulaC23H24N4O7S
Molecular Weight500.53 g/mol
Exact Mass500.14
IUPAC Name3-[methyl-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
SMILESCc1ccccc1S(=O)(=O)NC(=O)Nc1cccc(-c2cc(C(=O)N(C)C(C)CC(=O)O)on2)c1
InChIInChI=1S/C23H24N4O7S/c1-14-7-4-5-10-20(14)35(32,33)26-23(31)24-17-9-6-8-16(12-17)18-13-19(34-25-18)22(30)27(3)15(2)11-21(28)29/h4-10,12-13,15H,11H2,1-3H3,(H,28,29)(H2,24,26,31)
InChIKeyRYLDITPJDGWUQY-UHFFFAOYSA-N
XLogP3.10
TPSA158.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid?
The IUPAC name of 3-[methyl-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid (CID 67354085) is 3-[methyl-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-[methyl-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-[methyl-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid is Cc1ccccc1S(=O)(=O)NC(=O)Nc1cccc(-c2cc(C(=O)N(C)C(C)CC(=O)O)on2)c1.
What is the InChIKey of 3-[methyl-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid?
The InChIKey is RYLDITPJDGWUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O7S/c1-14-7-4-5-10-20(14)35(32,33)26-23(31)24-17-9-6-8-16(12-17)18-13-19(34-25-18)22(30)27(3)15(2)11-21(28)29/h4-10,12-13,15H,11H2,1-3H3,(H,28,29)(H2,24,26,31).
What are the key properties of 3-[methyl-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid?
3-[methyl-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid has a molecular weight of 500.53 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-[3-[(2-methylphenyl)sulfonylcarbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid is sourced from PubChem (CID 67354085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).