2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]phenyl]carbamoyl]benzoic acid

C26H27N3O5 — CID 20822934

IUPAC2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]phenyl]carbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(Nc2ccccc2NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H27N3O5/c1-26(2,3)34-25(33)27-16-17-12-14-18(15-13-17)28-21-10-6-7-11-22(21)29-23(30)19-8-4-5-9-20(19)24(31)32/h4-15,28H,16H2,1-3H3,(H,27,33)(H,29,30)(H,31,32)
InChIKeyUSZZYURIOHDYCX-UHFFFAOYSA-N
MW461.52 g/mol
LogP5.41
Rot. Bonds7

About 2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]phenyl]carbamoyl]benzoic acid

2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]phenyl]carbamoyl]benzoic acid (PubChem CID 20822934) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]phenyl]carbamoyl]benzoic acid
PubChem CID20822934
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]phenyl]carbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(Nc2ccccc2NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H27N3O5/c1-26(2,3)34-25(33)27-16-17-12-14-18(15-13-17)28-21-10-6-7-11-22(21)29-23(30)19-8-4-5-9-20(19)24(31)32/h4-15,28H,16H2,1-3H3,(H,27,33)(H,29,30)(H,31,32)
InChIKeyUSZZYURIOHDYCX-UHFFFAOYSA-N
XLogP5.41
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]phenyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
tert-butyl N-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]carbamate
CID 54015016
tert-butyl N-[[4-[(2,2-diphenylacetyl)amino]phenyl]methyl]carbamate
CID 25186226
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
tert-butyl N-[4-[(2-phenylbenzoyl)amino]phenyl]carbamate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 70132915
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
2-[4-(benzylcarbamoyl)anilino]benzoic acid
CID 51066167
tert-butyl N-[[4-(3-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539735
4-methoxy-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoic acid
CID 163196860
tert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane
CID 176715043

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]phenyl]carbamoyl]benzoic acid (CID 20822934) is 2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]phenyl]carbamoyl]benzoic acid is CC(C)(C)OC(=O)NCc1ccc(Nc2ccccc2NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]phenyl]carbamoyl]benzoic acid?
The InChIKey is USZZYURIOHDYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-26(2,3)34-25(33)27-16-17-12-14-18(15-13-17)28-21-10-6-7-11-22(21)29-23(30)19-8-4-5-9-20(19)24(31)32/h4-15,28H,16H2,1-3H3,(H,27,33)(H,29,30)(H,31,32).
What are the key properties of 2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]phenyl]carbamoyl]benzoic acid?
2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]phenyl]carbamoyl]benzoic acid has a molecular weight of 461.52 g/mol, XLogP of 5.41, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]anilino]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 20822934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).