methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate

C21H24N2O5 — CID 26688501

IUPACmethyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C21H24N2O5/c1-21(2,3)28-20(26)22-13-14-5-7-15(8-6-14)18(24)23-17-11-9-16(10-12-17)19(25)27-4/h5-12H,13H2,1-4H3,(H,22,26)(H,23,24)
InChIKeyMANUBHNFQIKKAX-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.75
Rot. Bonds5

About methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate

methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate (PubChem CID 26688501) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
PubChem CID26688501
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Namemethyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C21H24N2O5/c1-21(2,3)28-20(26)22-13-14-5-7-15(8-6-14)18(24)23-17-11-9-16(10-12-17)19(25)27-4/h5-12H,13H2,1-4H3,(H,22,26)(H,23,24)
InChIKeyMANUBHNFQIKKAX-UHFFFAOYSA-N
XLogP3.75
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate with MolForge

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Related Compounds

tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552
tert-butyl N-[2-oxo-2-[[4-[(4-phenylbenzoyl)amino]phenyl]methylamino]ethyl]carbamate
CID 108917509
tert-butyl N-[[4-[(3,5-dichloro-4-hydroxybenzoyl)amino]phenyl]methyl]carbamate
CID 143492212
methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
CID 67163687
tert-butyl N-[[4-[(4-bromo-3-fluorobenzoyl)amino]phenyl]methyl]carbamate
CID 165118530
tert-butyl N-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917493
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
tert-butyl N-[[4-[(3-methylsulfanylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 9072686
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835
tert-butyl N-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]carbamate
CID 54015016
tert-butyl N-[[4-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 26704671

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate?
The IUPAC name of methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate (CID 26688501) is methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(CNC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate?
The InChIKey is MANUBHNFQIKKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-21(2,3)28-20(26)22-13-14-5-7-15(8-6-14)18(24)23-17-11-9-16(10-12-17)19(25)27-4/h5-12H,13H2,1-4H3,(H,22,26)(H,23,24).
What are the key properties of methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate?
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate has a molecular weight of 384.43 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate is sourced from PubChem (CID 26688501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).