2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]ethyl N-aminocarbamate

C12H23N5O6 — CID 135302900

IUPAC2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]ethyl N-aminocarbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(=O)NCCOC(=O)NN
InChIInChI=1S/C12H23N5O6/c1-12(2,3)23-10(20)16-7-9(19)15-6-8(18)14-4-5-22-11(21)17-13/h4-7,13H2,1-3H3,(H,14,18)(H,15,19)(H,16,20)(H,17,21)
InChIKeyVBOLWSRMJFTPFH-UHFFFAOYSA-N
MW333.35 g/mol
LogP-1.66
Rot. Bonds7

About 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]ethyl N-aminocarbamate

2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]ethyl N-aminocarbamate (PubChem CID 135302900) has the molecular formula C12H23N5O6 and a molecular weight of 333.35 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]ethyl N-aminocarbamate.

Molecular Properties

Compound Name2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]ethyl N-aminocarbamate
PubChem CID135302900
Molecular FormulaC12H23N5O6
Molecular Weight333.35 g/mol
Exact Mass333.16
IUPAC Name2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]ethyl N-aminocarbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(=O)NCCOC(=O)NN
InChIInChI=1S/C12H23N5O6/c1-12(2,3)23-10(20)16-7-9(19)15-6-8(18)14-4-5-22-11(21)17-13/h4-7,13H2,1-3H3,(H,14,18)(H,15,19)(H,16,20)(H,17,21)
InChIKeyVBOLWSRMJFTPFH-UHFFFAOYSA-N
XLogP-1.66
TPSA160.88 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 5-1.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(hydrazinecarbonyloxy)ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 135302819
2-[2-[2-[2-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethyl N-hydrazinylcarbamate
CID 123609060
tert-butyl N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamate
CID 14236095
tert-butyl N-[2-[2-(2-chloroethoxycarbonylamino)ethylamino]-2-oxoethyl]carbamate
CID 108570344
tert-butyl N-[2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126589495
3-[2-[2-[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 134287797
tert-butyl N-[2-[2-(3-methoxypropanoylamino)ethylamino]-2-oxoethyl]carbamate
CID 108537162
tert-butyl N-[2-(methylaminomethylamino)-2-oxoethyl]carbamate
CID 134487192
tert-butyl N-[2-(but-3-ynylamino)-2-oxoethyl]carbamate
CID 56765722
tert-butyl N-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]carbamate
CID 134417923
prop-2-ynyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate
CID 46702962
tert-butyl N-[2-(2,2-dihydroxypropylamino)-2-oxoethyl]carbamate
CID 167104195

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]ethyl N-aminocarbamate?
The IUPAC name of 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]ethyl N-aminocarbamate (CID 135302900) is 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]ethyl N-aminocarbamate.
What is the SMILES notation for 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]ethyl N-aminocarbamate?
The canonical SMILES for 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]ethyl N-aminocarbamate is CC(C)(C)OC(=O)NCC(=O)NCC(=O)NCCOC(=O)NN.
What is the InChIKey of 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]ethyl N-aminocarbamate?
The InChIKey is VBOLWSRMJFTPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O6/c1-12(2,3)23-10(20)16-7-9(19)15-6-8(18)14-4-5-22-11(21)17-13/h4-7,13H2,1-3H3,(H,14,18)(H,15,19)(H,16,20)(H,17,21).
What are the key properties of 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]ethyl N-aminocarbamate?
2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]ethyl N-aminocarbamate has a molecular weight of 333.35 g/mol, XLogP of -1.66, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]ethyl N-aminocarbamate is sourced from PubChem (CID 135302900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).