4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]carbamoyl]phenyl]benzoic acid

C22H26N2O5 — CID 168796424

IUPAC4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]carbamoyl]phenyl]benzoic acid
SMILESCCCN(NC(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26N2O5/c1-5-14-24(21(28)29-22(2,3)4)23-19(25)17-10-6-15(7-11-17)16-8-12-18(13-9-16)20(26)27/h6-13H,5,14H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyXZFQNOCXAXCOOT-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.34
Rot. Bonds5

About 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]carbamoyl]phenyl]benzoic acid

4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]carbamoyl]phenyl]benzoic acid (PubChem CID 168796424) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]carbamoyl]phenyl]benzoic acid
PubChem CID168796424
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]carbamoyl]phenyl]benzoic acid
SMILESCCCN(NC(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26N2O5/c1-5-14-24(21(28)29-22(2,3)4)23-19(25)17-10-6-15(7-11-17)16-8-12-18(13-9-16)20(26)27/h6-13H,5,14H2,1-4H3,(H,23,25)(H,26,27)
InChIKeyXZFQNOCXAXCOOT-UHFFFAOYSA-N
XLogP4.34
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.34
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

2-[N-(carboxymethyl)-5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]carbamoyl]-2-methylanilino]acetic acid
CID 58135237
tert-butyl N-[[4-[[(3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamoyl]benzoyl]amino]-N-propylcarbamate
CID 178102356
4-hydroxy-N'-(4-hydroxybenzoyl)-N'-propylbenzohydrazide
CID 176768221
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 132578609
tert-butyl N-[3-(hydroxyamino)-3-oxopropyl]-N-[[4-[2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]ethynyl]benzoyl]amino]carbamate
CID 87361320
4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid
CID 158031845
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
tert-butyl (2S)-2-[[4-[4-[bis(2-hydroxyethyl)amino]phenyl]benzoyl]amino]propanoate
CID 54342071
4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzoyl]amino]benzoic acid
CID 155124786
ethane;4-phenylbenzoic acid;propane
CID 156791718
tert-butyl N-[2-(1-phenylethylamino)ethyl]-N-propylcarbamate
CID 107246051

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]carbamoyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]carbamoyl]phenyl]benzoic acid (CID 168796424) is 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]carbamoyl]phenyl]benzoic acid is CCCN(NC(=O)c1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]carbamoyl]phenyl]benzoic acid?
The InChIKey is XZFQNOCXAXCOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-5-14-24(21(28)29-22(2,3)4)23-19(25)17-10-6-15(7-11-17)16-8-12-18(13-9-16)20(26)27/h6-13H,5,14H2,1-4H3,(H,23,25)(H,26,27).
What are the key properties of 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]carbamoyl]phenyl]benzoic acid?
4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]carbamoyl]phenyl]benzoic acid has a molecular weight of 398.46 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 168796424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).