ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate

C17H24N2O6 — CID 10617974

IUPACethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate
SMILESCCOC(=O)CN(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O6/c1-5-23-14(20)11-19(18-15(21)25-17(2,3)4)16(22)24-12-13-9-7-6-8-10-13/h6-10H,5,11-12H2,1-4H3,(H,18,21)
InChIKeyJCRQAWDUOBRZIN-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.63
Rot. Bonds5

About ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate

ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate (PubChem CID 10617974) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate
PubChem CID10617974
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Nameethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate
SMILESCCOC(=O)CN(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O6/c1-5-23-14(20)11-19(18-15(21)25-17(2,3)4)16(22)24-12-13-9-7-6-8-10-13/h6-10H,5,11-12H2,1-4H3,(H,18,21)
InChIKeyJCRQAWDUOBRZIN-UHFFFAOYSA-N
XLogP2.63
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]ethylamino]acetate
CID 102074502
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
ethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate
CID 101065288
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-propanoylamino]acetate
CID 163815010
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate
CID 22727258
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
ethyl 2-[phenylmethoxycarbonyl(prop-2-ynyl)amino]acetate
CID 87488046
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
benzyl N-[2-[[2,2-dimethyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-3-oxopropanoyl]-methylamino]ethyl]-N-methylcarbamate
CID 59256369
ethyl 2-[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate
CID 175456215
tert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate
CID 178067850

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate?
The IUPAC name of ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate (CID 10617974) is ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate.
What is the SMILES notation for ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate?
The canonical SMILES for ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate is CCOC(=O)CN(NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate?
The InChIKey is JCRQAWDUOBRZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-5-23-14(20)11-19(18-15(21)25-17(2,3)4)16(22)24-12-13-9-7-6-8-10-13/h6-10H,5,11-12H2,1-4H3,(H,18,21).
What are the key properties of ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate?
ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate has a molecular weight of 352.39 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate is sourced from PubChem (CID 10617974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).