5-[(3-tert-butylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid

C19H20N2O5 — CID 70846934

IUPAC5-[(3-tert-butylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)c1cccc(NC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)c1
InChIInChI=1S/C19H20N2O5/c1-19(2,3)13-5-4-6-14(10-13)20-18(26)21-15-8-11(16(22)23)7-12(9-15)17(24)25/h4-10H,1-3H3,(H,22,23)(H,24,25)(H2,20,21,26)
InChIKeyDJAUQQKOJRUPQD-UHFFFAOYSA-N
MW356.38 g/mol
LogP4.02
Rot. Bonds4

About 5-[(3-tert-butylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid

5-[(3-tert-butylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid (PubChem CID 70846934) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 5-[(3-tert-butylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(3-tert-butylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid
PubChem CID70846934
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name5-[(3-tert-butylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)c1cccc(NC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)c1
InChIInChI=1S/C19H20N2O5/c1-19(2,3)13-5-4-6-14(10-13)20-18(26)21-15-8-11(16(22)23)7-12(9-15)17(24)25/h4-10H,1-3H3,(H,22,23)(H,24,25)(H2,20,21,26)
InChIKeyDJAUQQKOJRUPQD-UHFFFAOYSA-N
XLogP4.02
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide
CID 67992144
1-(3-tert-butylphenyl)-3-(2-chloroethyl)urea
CID 58646068
4-tert-butyl-N-(3-tert-butylphenyl)benzamide
CID 170716267
3-[(3-tert-butylphenyl)carbamoylamino]propanoic acid
CID 67975455
5-[(4-tert-butylbenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 17361859
3-acetamido-5-tert-butylbenzoic acid
CID 59551438
1-(3-tert-butylphenyl)-3-cyclopentylurea
CID 58646048
N-(3-tert-butylphenyl)-2-tritiobenzamide
CID 162779949
3-(trifluoromethylcarbamoylamino)benzoic acid
CID 108865792
3-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 61193019
N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720

Frequently Asked Questions

What is the IUPAC name of 5-[(3-tert-butylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(3-tert-butylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid (CID 70846934) is 5-[(3-tert-butylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(3-tert-butylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(3-tert-butylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid is CC(C)(C)c1cccc(NC(=O)Nc2cc(C(=O)O)cc(C(=O)O)c2)c1.
What is the InChIKey of 5-[(3-tert-butylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid?
The InChIKey is DJAUQQKOJRUPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-19(2,3)13-5-4-6-14(10-13)20-18(26)21-15-8-11(16(22)23)7-12(9-15)17(24)25/h4-10H,1-3H3,(H,22,23)(H,24,25)(H2,20,21,26).
What are the key properties of 5-[(3-tert-butylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid?
5-[(3-tert-butylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid has a molecular weight of 356.38 g/mol, XLogP of 4.02, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-tert-butylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 70846934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).