3-[2,6-dimethyl-4-[[[5-methyl-4-(2-methylpropyl)thiophene-2-carbonyl]amino]carbamoyl]phenyl]propanoic acid

C22H28N2O4S — CID 67351529

IUPAC3-[2,6-dimethyl-4-[[[5-methyl-4-(2-methylpropyl)thiophene-2-carbonyl]amino]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C(=O)NNC(=O)c2cc(CC(C)C)c(C)s2)cc(C)c1CCC(=O)O
InChIInChI=1S/C22H28N2O4S/c1-12(2)8-16-11-19(29-15(16)5)22(28)24-23-21(27)17-9-13(3)18(14(4)10-17)6-7-20(25)26/h9-12H,6-8H2,1-5H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyFLEXSJDMTJGJDN-UHFFFAOYSA-N
MW416.54 g/mol
LogP3.96
Rot. Bonds7

About 3-[2,6-dimethyl-4-[[[5-methyl-4-(2-methylpropyl)thiophene-2-carbonyl]amino]carbamoyl]phenyl]propanoic acid

3-[2,6-dimethyl-4-[[[5-methyl-4-(2-methylpropyl)thiophene-2-carbonyl]amino]carbamoyl]phenyl]propanoic acid (PubChem CID 67351529) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 3-[2,6-dimethyl-4-[[[5-methyl-4-(2-methylpropyl)thiophene-2-carbonyl]amino]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2,6-dimethyl-4-[[[5-methyl-4-(2-methylpropyl)thiophene-2-carbonyl]amino]carbamoyl]phenyl]propanoic acid
PubChem CID67351529
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name3-[2,6-dimethyl-4-[[[5-methyl-4-(2-methylpropyl)thiophene-2-carbonyl]amino]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C(=O)NNC(=O)c2cc(CC(C)C)c(C)s2)cc(C)c1CCC(=O)O
InChIInChI=1S/C22H28N2O4S/c1-12(2)8-16-11-19(29-15(16)5)22(28)24-23-21(27)17-9-13(3)18(14(4)10-17)6-7-20(25)26/h9-12H,6-8H2,1-5H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyFLEXSJDMTJGJDN-UHFFFAOYSA-N
XLogP3.96
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dimethyl-4-[[[5-methyl-4-(2-methylpropyl)thiophene-2-carbonyl]amino]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[2,6-dimethyl-4-[[[5-methyl-4-(2-methylpropyl)thiophene-2-carbonyl]amino]carbamoyl]phenyl]propanoic acid (CID 67351529) is 3-[2,6-dimethyl-4-[[[5-methyl-4-(2-methylpropyl)thiophene-2-carbonyl]amino]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2,6-dimethyl-4-[[[5-methyl-4-(2-methylpropyl)thiophene-2-carbonyl]amino]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2,6-dimethyl-4-[[[5-methyl-4-(2-methylpropyl)thiophene-2-carbonyl]amino]carbamoyl]phenyl]propanoic acid is Cc1cc(C(=O)NNC(=O)c2cc(CC(C)C)c(C)s2)cc(C)c1CCC(=O)O.
What is the InChIKey of 3-[2,6-dimethyl-4-[[[5-methyl-4-(2-methylpropyl)thiophene-2-carbonyl]amino]carbamoyl]phenyl]propanoic acid?
The InChIKey is FLEXSJDMTJGJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-12(2)8-16-11-19(29-15(16)5)22(28)24-23-21(27)17-9-13(3)18(14(4)10-17)6-7-20(25)26/h9-12H,6-8H2,1-5H3,(H,23,27)(H,24,28)(H,25,26).
What are the key properties of 3-[2,6-dimethyl-4-[[[5-methyl-4-(2-methylpropyl)thiophene-2-carbonyl]amino]carbamoyl]phenyl]propanoic acid?
3-[2,6-dimethyl-4-[[[5-methyl-4-(2-methylpropyl)thiophene-2-carbonyl]amino]carbamoyl]phenyl]propanoic acid has a molecular weight of 416.54 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dimethyl-4-[[[5-methyl-4-(2-methylpropyl)thiophene-2-carbonyl]amino]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 67351529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).