ethyl 2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate

C16H29N3O6 — CID 11783329

IUPACethyl 2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O6/c1-9-23-11(20)10-19(8)12(17-13(21)24-15(2,3)4)18-14(22)25-16(5,6)7/h9-10H2,1-8H3,(H,17,18,21,22)
InChIKeyDCKCTIOTJFOIBR-UHFFFAOYSA-N
MW359.42 g/mol
LogP2.30
Rot. Bonds3

About ethyl 2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate

ethyl 2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate (PubChem CID 11783329) has the molecular formula C16H29N3O6 and a molecular weight of 359.42 g/mol. Its IUPAC name is ethyl 2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate
PubChem CID11783329
Molecular FormulaC16H29N3O6
Molecular Weight359.42 g/mol
Exact Mass359.21
IUPAC Nameethyl 2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O6/c1-9-23-11(20)10-19(8)12(17-13(21)24-15(2,3)4)18-14(22)25-16(5,6)7/h9-10H2,1-8H3,(H,17,18,21,22)
InChIKeyDCKCTIOTJFOIBR-UHFFFAOYSA-N
XLogP2.30
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate with MolForge

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Related Compounds

ethyl 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate
CID 59404605
Ethyl N-{(E)-[(tert-butoxycarbonyl)amino][(tert-butoxycarbonyl)imino]methyl}-N-methylglycinate
CID 73099646
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-morpholin-4-ylmethylidene]carbamate
CID 54037286
2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid
CID 57988469
sodium 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate
CID 59404601
2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid
CID 59404602
N-{(E)-[(tert-butoxycarbonyl)amino][(tert-butoxycarbonyl)imino]methyl}-N-methylglycine
CID 72275033
2-[[N'-methyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 87652302
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-propoxyethyl)carbamimidoyl]carbamate
CID 118884179
ethyl 2-[(N,N'-diacetylcarbamimidoyl)-methylamino]acetate
CID 121478172
2,2-dimethylpropyl 2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(trideuteriomethyl)amino]acetate
CID 122587937
2-[[N'-formyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid
CID 135293006

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate (CID 11783329) is ethyl 2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate is CCOC(=O)CN(C)/C(=N\C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate?
The InChIKey is DCKCTIOTJFOIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O6/c1-9-23-11(20)10-19(8)12(17-13(21)24-15(2,3)4)18-14(22)25-16(5,6)7/h9-10H2,1-8H3,(H,17,18,21,22).
What are the key properties of ethyl 2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate?
ethyl 2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate has a molecular weight of 359.42 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate is sourced from PubChem (CID 11783329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).