[3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate

C23H27N3O6 — CID 108918282

IUPAC[3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCc2cccc(NC(=O)CNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C23H27N3O6/c1-15(27)31-19-10-6-8-17(12-19)21(29)24-13-16-7-5-9-18(11-16)26-20(28)14-25-22(30)32-23(2,3)4/h5-12H,13-14H2,1-4H3,(H,24,29)(H,25,30)(H,26,28)
InChIKeyYJWRQJXCCLBNPJ-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.01
Rot. Bonds7

About [3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate

[3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate (PubChem CID 108918282) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is [3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
PubChem CID108918282
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name[3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCc2cccc(NC(=O)CNC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C23H27N3O6/c1-15(27)31-19-10-6-8-17(12-19)21(29)24-13-16-7-5-9-18(11-16)26-20(28)14-25-22(30)32-23(2,3)4/h5-12H,13-14H2,1-4H3,(H,24,29)(H,25,30)(H,26,28)
InChIKeyYJWRQJXCCLBNPJ-UHFFFAOYSA-N
XLogP3.01
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-oxo-2-[3-[[(2-phenylacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108918347
tert-butyl N-[2-[3-[(2,2-dimethylpropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918539
[3-[[3-[[(3-methylbenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929113
[3-[[3-(3-phenylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929114
[3-[[3-(2-methylpropanoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108929186
tert-butyl N-[2-[3-[[(2,6-dimethoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918311
[3-[[3-[[2-(2-methoxyphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929200
tert-butyl N-[2-[[3-[(2-cyanoacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918277
[3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928977
[3-[[3-[[2-(1-adamantyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928998
[3-[[3-[[2-(2-ethoxyphenoxy)acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929044
[3-[[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929211

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate (CID 108918282) is [3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCc2cccc(NC(=O)CNC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of [3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate?
The InChIKey is YJWRQJXCCLBNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-15(27)31-19-10-6-8-17(12-19)21(29)24-13-16-7-5-9-18(11-16)26-20(28)14-25-22(30)32-23(2,3)4/h5-12H,13-14H2,1-4H3,(H,24,29)(H,25,30)(H,26,28).
What are the key properties of [3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate?
[3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate has a molecular weight of 441.48 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]methylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108918282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).