4-methoxy-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoic acid

C21H24N2O6 — CID 163196860

IUPAC4-methoxy-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H24N2O6/c1-21(2,3)29-20(27)22-12-13-5-7-14(8-6-13)18(24)23-16-11-15(19(25)26)9-10-17(16)28-4/h5-11H,12H2,1-4H3,(H,22,27)(H,23,24)(H,25,26)
InChIKeyFZIKXOGTWBIKKU-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.67
Rot. Bonds6

About 4-methoxy-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoic acid

4-methoxy-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoic acid (PubChem CID 163196860) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 4-methoxy-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoic acid
PubChem CID163196860
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name4-methoxy-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H24N2O6/c1-21(2,3)29-20(27)22-12-13-5-7-14(8-6-13)18(24)23-16-11-15(19(25)26)9-10-17(16)28-4/h5-11H,12H2,1-4H3,(H,22,27)(H,23,24)(H,25,26)
InChIKeyFZIKXOGTWBIKKU-UHFFFAOYSA-N
XLogP3.67
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-methoxy-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoic acid with MolForge

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Related Compounds

tert-butyl N-[[4-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 26704671
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
tert-butyl N-[[4-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 9077789
tert-butyl N-[[4-[(2,4-difluorophenyl)carbamoyl]phenyl]methyl]carbamate
CID 9078733
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552
tert-butyl N-[5-[[(2-chloroacetyl)amino]methyl]-2-methoxyphenyl]carbamate
CID 166419727
tert-butyl N-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917493
1-N-benzyl-4-N-(2-methoxy-5-methylphenyl)benzene-1,4-dicarboxamide
CID 109046739
2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117451386
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoic acid?
The IUPAC name of 4-methoxy-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoic acid (CID 163196860) is 4-methoxy-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 4-methoxy-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoic acid is COc1ccc(C(=O)O)cc1NC(=O)c1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 4-methoxy-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoic acid?
The InChIKey is FZIKXOGTWBIKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-21(2,3)29-20(27)22-12-13-5-7-14(8-6-13)18(24)23-16-11-15(19(25)26)9-10-17(16)28-4/h5-11H,12H2,1-4H3,(H,22,27)(H,23,24)(H,25,26).
What are the key properties of 4-methoxy-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoic acid?
4-methoxy-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoic acid has a molecular weight of 400.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 163196860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).