methyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoylamino]acetate

C13H21N3O6 — CID 139060044

IUPACmethyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoylamino]acetate
SMILESC=C(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)OC
InChIInChI=1S/C13H21N3O6/c1-8(11(19)14-7-10(18)21-5)16-9(17)6-15-12(20)22-13(2,3)4/h1,6-7H2,2-5H3,(H,14,19)(H,15,20)(H,16,17)
InChIKeyXPSWAEAEYIAGNU-UHFFFAOYSA-N
MW315.33 g/mol
LogP-0.57
Rot. Bonds6

About methyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoylamino]acetate

methyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoylamino]acetate (PubChem CID 139060044) has the molecular formula C13H21N3O6 and a molecular weight of 315.33 g/mol. Its IUPAC name is methyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoylamino]acetate
PubChem CID139060044
Molecular FormulaC13H21N3O6
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Namemethyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoylamino]acetate
SMILESC=C(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)OC
InChIInChI=1S/C13H21N3O6/c1-8(11(19)14-7-10(18)21-5)16-9(17)6-15-12(20)22-13(2,3)4/h1,6-7H2,2-5H3,(H,14,19)(H,15,20)(H,16,17)
InChIKeyXPSWAEAEYIAGNU-UHFFFAOYSA-N
XLogP-0.57
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoylamino]acetate?
The IUPAC name of methyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoylamino]acetate (CID 139060044) is methyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoylamino]acetate.
What is the SMILES notation for methyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoylamino]acetate?
The canonical SMILES for methyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoylamino]acetate is C=C(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoylamino]acetate?
The InChIKey is XPSWAEAEYIAGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O6/c1-8(11(19)14-7-10(18)21-5)16-9(17)6-15-12(20)22-13(2,3)4/h1,6-7H2,2-5H3,(H,14,19)(H,15,20)(H,16,17).
What are the key properties of methyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoylamino]acetate?
methyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoylamino]acetate has a molecular weight of 315.33 g/mol, XLogP of -0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]prop-2-enoylamino]acetate is sourced from PubChem (CID 139060044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).