methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylmethoxyethoxy)phenyl]acetate

C23H29NO6 — CID 175103356

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylmethoxyethoxy)phenyl]acetate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)c1cccc(OCCOCc2ccccc2)c1
InChIInChI=1S/C23H29NO6/c1-23(2,3)30-22(26)24-20(21(25)27-4)18-11-8-12-19(15-18)29-14-13-28-16-17-9-6-5-7-10-17/h5-12,15,20H,13-14,16H2,1-4H3,(H,24,26)
InChIKeyPQBQULPBGNFGOX-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.02
Rot. Bonds9

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylmethoxyethoxy)phenyl]acetate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylmethoxyethoxy)phenyl]acetate (PubChem CID 175103356) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylmethoxyethoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylmethoxyethoxy)phenyl]acetate
PubChem CID175103356
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylmethoxyethoxy)phenyl]acetate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)c1cccc(OCCOCc2ccccc2)c1
InChIInChI=1S/C23H29NO6/c1-23(2,3)30-22(26)24-20(21(25)27-4)18-11-8-12-19(15-18)29-14-13-28-16-17-9-6-5-7-10-17/h5-12,15,20H,13-14,16H2,1-4H3,(H,24,26)
InChIKeyPQBQULPBGNFGOX-UHFFFAOYSA-N
XLogP4.02
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylmethoxyethoxy)phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-phenylmethoxyphenyl)propanoate
CID 101162727
phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 46946616
tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate
CID 71268083
bromomethylbenzene;methyl (2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetate
CID 158810628
benzyl (2S)-2-[3-[[2-(dimethylamino)acetyl]-methylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 156803608
3-[3-(2-ethoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 54846456
ethyl 2-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]-2-phenylacetate
CID 171639903
1-[3-(2-phenylmethoxyethoxy)phenyl]propan-1-ol
CID 175772542
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]phenoxy]propyl benzoate
CID 71093231
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)acetate
CID 46184727
tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylmethoxyethoxy)phenyl]acetate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylmethoxyethoxy)phenyl]acetate (CID 175103356) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylmethoxyethoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylmethoxyethoxy)phenyl]acetate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylmethoxyethoxy)phenyl]acetate is COC(=O)C(NC(=O)OC(C)(C)C)c1cccc(OCCOCc2ccccc2)c1.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylmethoxyethoxy)phenyl]acetate?
The InChIKey is PQBQULPBGNFGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-23(2,3)30-22(26)24-20(21(25)27-4)18-11-8-12-19(15-18)29-14-13-28-16-17-9-6-5-7-10-17/h5-12,15,20H,13-14,16H2,1-4H3,(H,24,26).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylmethoxyethoxy)phenyl]acetate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylmethoxyethoxy)phenyl]acetate has a molecular weight of 415.49 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylmethoxyethoxy)phenyl]acetate is sourced from PubChem (CID 175103356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).