3-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylbenzoic acid

C22H26N2O5 — CID 139594435

IUPAC3-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylbenzoic acid
SMILESCOc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C(=O)O)c2)C(C)(C)C)c1C
InChIInChI=1S/C22H26N2O5/c1-13-10-15(12-16(11-13)21(27)28)20(26)24(22(3,4)5)23-19(25)17-8-7-9-18(29-6)14(17)2/h7-12H,1-6H3,(H,23,25)(H,27,28)
InChIKeyBWAFBWXZAIMPFN-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.60
Rot. Bonds4

About 3-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylbenzoic acid

3-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylbenzoic acid (PubChem CID 139594435) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylbenzoic acid
PubChem CID139594435
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name3-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylbenzoic acid
SMILESCOc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C(=O)O)c2)C(C)(C)C)c1C
InChIInChI=1S/C22H26N2O5/c1-13-10-15(12-16(11-13)21(27)28)20(26)24(22(3,4)5)23-19(25)17-8-7-9-18(29-6)14(17)2/h7-12H,1-6H3,(H,23,25)(H,27,28)
InChIKeyBWAFBWXZAIMPFN-UHFFFAOYSA-N
XLogP3.60
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.60
H-Bond Donors ≤ 52
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-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylbenzoic acid?
The IUPAC name of 3-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylbenzoic acid (CID 139594435) is 3-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylbenzoic acid.
What is the SMILES notation for 3-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylbenzoic acid?
The canonical SMILES for 3-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylbenzoic acid is COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C(=O)O)c2)C(C)(C)C)c1C.
What is the InChIKey of 3-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylbenzoic acid?
The InChIKey is BWAFBWXZAIMPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-13-10-15(12-16(11-13)21(27)28)20(26)24(22(3,4)5)23-19(25)17-8-7-9-18(29-6)14(17)2/h7-12H,1-6H3,(H,23,25)(H,27,28).
What are the key properties of 3-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylbenzoic acid?
3-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylbenzoic acid has a molecular weight of 398.46 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylbenzoic acid is sourced from PubChem (CID 139594435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).