4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]benzoic acid

C19H20N2O5 — CID 68906286

IUPAC4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)NN(C(=O)c1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C19H20N2O5/c1-19(2,3)26-18(25)20-21(15-7-5-4-6-8-15)16(22)13-9-11-14(12-10-13)17(23)24/h4-12H,1-3H3,(H,20,25)(H,23,24)
InChIKeyIKFNBDFWVVEPQJ-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.47
Rot. Bonds3

About 4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]benzoic acid

4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]benzoic acid (PubChem CID 68906286) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]benzoic acid
PubChem CID68906286
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)NN(C(=O)c1ccc(C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C19H20N2O5/c1-19(2,3)26-18(25)20-21(15-7-5-4-6-8-15)16(22)13-9-11-14(12-10-13)17(23)24/h4-12H,1-3H3,(H,20,25)(H,23,24)
InChIKeyIKFNBDFWVVEPQJ-UHFFFAOYSA-N
XLogP3.47
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.47
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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Related Compounds

5-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]thiophene-2-carboxylic acid
CID 22041428
tert-butyl N-(N-(2-amino-1,3-dimethyl-1,3,2-diazaphospholidin-2-ium-2-yl)anilino)carbamate
CID 135022933
tert-butyl N-[4-bromo-N-(methylcarbamoyl)anilino]carbamate
CID 178109140
tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate
CID 122213267
tert-butyl N-[4-[(N-phenylanilino)carbamoyl]phenyl]carbamate
CID 18283150
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
tert-butyl N-[2-[benzoyl(methyl)amino]ethyl]carbamate
CID 167260960
tert-butyl N-(anilinomethyl)carbamate
CID 87555144
tert-butyl N-(phenoxyamino)carbamate
CID 22887615
tert-butyl N-[1-[N-(ethylamino)anilino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 91227691
tert-butyl N-[3,5-bis[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylhydrazinyl]anilino]-N-phenylcarbamate
CID 102187327
benzoic acid;tert-butyl acetate
CID 143820890

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]benzoic acid?
The IUPAC name of 4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]benzoic acid (CID 68906286) is 4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]benzoic acid.
What is the SMILES notation for 4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]benzoic acid?
The canonical SMILES for 4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]benzoic acid is CC(C)(C)OC(=O)NN(C(=O)c1ccc(C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]benzoic acid?
The InChIKey is IKFNBDFWVVEPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-19(2,3)26-18(25)20-21(15-7-5-4-6-8-15)16(22)13-9-11-14(12-10-13)17(23)24/h4-12H,1-3H3,(H,20,25)(H,23,24).
What are the key properties of 4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]benzoic acid?
4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]benzoic acid has a molecular weight of 356.38 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]benzoic acid is sourced from PubChem (CID 68906286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).