ethyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]acetate

C20H22N2O6 — CID 4641875

IUPACethyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]acetate
SMILESCCOC(=O)CN(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O6/c1-2-26-18(23)13-22(20(25)28-15-17-11-7-4-8-12-17)21-19(24)27-14-16-9-5-3-6-10-16/h3-12H,2,13-15H2,1H3,(H,21,24)
InChIKeyYQXVEKIURQVOTE-UHFFFAOYSA-N
MW386.40 g/mol
LogP3.03
Rot. Bonds7

About ethyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]acetate

ethyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]acetate (PubChem CID 4641875) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is ethyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]acetate
PubChem CID4641875
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Nameethyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]acetate
SMILESCCOC(=O)CN(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O6/c1-2-26-18(23)13-22(20(25)28-15-17-11-7-4-8-12-17)21-19(24)27-14-16-9-5-3-6-10-16/h3-12H,2,13-15H2,1H3,(H,21,24)
InChIKeyYQXVEKIURQVOTE-UHFFFAOYSA-N
XLogP3.03
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.03
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

Benzyl (tert-butoxycarbonyl)glycylglycinate
CID 3244524
Glycine, N-((phenylmethoxy)carbonyl)-, ethenyl ester
CID 47309
N-((Phenylmethoxy)carbonyl)glycine ethyl ester
CID 14366
methyl N-benzyloxycarbonylglycinate
CID 71033
Dibenzyl 1-methyl-1,2-hydrazinedicarboxylate
CID 255687
Benzyl 2-(((tert-butoxy)carbonyl)amino)acetate
CID 357720
(2-(2-Benzyloxycarbonylamino-ethoxy)-ethyl)-carbamic acid benzyl ester
CID 3090849
N-Carbobenzoxyglycine cyanomethyl ester
CID 17936
Valaciclovir Impurity 37
CID 2364839
Benzyl N-benzyloxycarbonylglycinate
CID 79648
Dibenzyl 1,7-dioxa-4,10-diazacyclododecane-4,10-dicarboxylate
CID 1101146
2-[2-(Phenylmethoxycarbonylamino)ethyl-[3-(phenylmethoxycarbonylamino)propyl]amino]ethyl acetate
CID 11442812

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]acetate?
The IUPAC name of ethyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]acetate (CID 4641875) is ethyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]acetate.
What is the SMILES notation for ethyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]acetate?
The canonical SMILES for ethyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]acetate is CCOC(=O)CN(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of ethyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]acetate?
The InChIKey is YQXVEKIURQVOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-2-26-18(23)13-22(20(25)28-15-17-11-7-4-8-12-17)21-19(24)27-14-16-9-5-3-6-10-16/h3-12H,2,13-15H2,1H3,(H,21,24).
What are the key properties of ethyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]acetate?
ethyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]acetate has a molecular weight of 386.40 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]acetate is sourced from PubChem (CID 4641875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).