methyl 3-amino-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]benzoate

C22H27N3O5 — CID 163249009

IUPACmethyl 3-amino-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(CCNC(=O)OC(C)(C)C)cc2)c(N)c1
InChIInChI=1S/C22H27N3O5/c1-22(2,3)30-21(28)24-12-11-14-5-8-16(9-6-14)25-19(26)17-10-7-15(13-18(17)23)20(27)29-4/h5-10,13H,11-12,23H2,1-4H3,(H,24,28)(H,25,26)
InChIKeyWDLYCWWAJFAKOP-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.37
Rot. Bonds6

About methyl 3-amino-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]benzoate

methyl 3-amino-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]benzoate (PubChem CID 163249009) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl 3-amino-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]benzoate
PubChem CID163249009
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Namemethyl 3-amino-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(CCNC(=O)OC(C)(C)C)cc2)c(N)c1
InChIInChI=1S/C22H27N3O5/c1-22(2,3)30-21(28)24-12-11-14-5-8-16(9-6-14)25-19(26)17-10-7-15(13-18(17)23)20(27)29-4/h5-10,13H,11-12,23H2,1-4H3,(H,24,28)(H,25,26)
InChIKeyWDLYCWWAJFAKOP-UHFFFAOYSA-N
XLogP3.37
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
methyl 2-hydroxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 57016179
tert-butyl N-[2-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]ethyl]carbamate
CID 139669982
tert-butyl N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]carbamate
CID 9268246
tert-butyl N-[2-[4-(2-amino-5-chlorobenzoyl)phenyl]ethyl]carbamate
CID 18315378
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 139721385
tert-butyl N-[2-(4-amino-3-methoxyphenyl)ethyl]carbamate
CID 22981165
tert-butyl N-[2-(4-amino-3-hydroxyphenyl)ethyl]carbamate
CID 170855746
tert-butyl N-[2-[4-[[2-(dimethylamino)acetyl]amino]phenyl]ethyl]carbamate
CID 146853096
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-amino-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]benzoate (CID 163249009) is methyl 3-amino-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-amino-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-amino-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccc(CCNC(=O)OC(C)(C)C)cc2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]benzoate?
The InChIKey is WDLYCWWAJFAKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-22(2,3)30-21(28)24-12-11-14-5-8-16(9-6-14)25-19(26)17-10-7-15(13-18(17)23)20(27)29-4/h5-10,13H,11-12,23H2,1-4H3,(H,24,28)(H,25,26).
What are the key properties of methyl 3-amino-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]benzoate?
methyl 3-amino-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]benzoate has a molecular weight of 413.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 163249009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).