tert-butyl 3-[aminooxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-3-oxopropanoate

C17H25N3O6 — CID 135387418

IUPACtert-butyl 3-[aminooxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)N(CCNC(=O)OCc1ccccc1)ON
InChIInChI=1S/C17H25N3O6/c1-17(2,3)25-15(22)11-14(21)20(26-18)10-9-19-16(23)24-12-13-7-5-4-6-8-13/h4-8H,9-12,18H2,1-3H3,(H,19,23)
InChIKeyIWEFDCPDCABUOL-UHFFFAOYSA-N
MW367.40 g/mol
LogP1.28
Rot. Bonds8

About tert-butyl 3-[aminooxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-3-oxopropanoate

tert-butyl 3-[aminooxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-3-oxopropanoate (PubChem CID 135387418) has the molecular formula C17H25N3O6 and a molecular weight of 367.40 g/mol. Its IUPAC name is tert-butyl 3-[aminooxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-[aminooxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-3-oxopropanoate
PubChem CID135387418
Molecular FormulaC17H25N3O6
Molecular Weight367.40 g/mol
Exact Mass367.17
IUPAC Nametert-butyl 3-[aminooxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)N(CCNC(=O)OCc1ccccc1)ON
InChIInChI=1S/C17H25N3O6/c1-17(2,3)25-15(22)11-14(21)20(26-18)10-9-19-16(23)24-12-13-7-5-4-6-8-13/h4-8H,9-12,18H2,1-3H3,(H,19,23)
InChIKeyIWEFDCPDCABUOL-UHFFFAOYSA-N
XLogP1.28
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl 2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetate
CID 11325667
tert-butyl 2-(2-phenylmethoxycarbonylhydrazinyl)acetate
CID 14182511
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate
CID 138606235
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505
benzyl 5-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]pentanoate
CID 59367172
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[1-(phenylmethoxycarbonylamino)propan-2-yl]amino]acetate
CID 23510759
benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate
CID 156823818
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[aminooxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-3-oxopropanoate?
The IUPAC name of tert-butyl 3-[aminooxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-3-oxopropanoate (CID 135387418) is tert-butyl 3-[aminooxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-[aminooxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-[aminooxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-3-oxopropanoate is CC(C)(C)OC(=O)CC(=O)N(CCNC(=O)OCc1ccccc1)ON.
What is the InChIKey of tert-butyl 3-[aminooxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-3-oxopropanoate?
The InChIKey is IWEFDCPDCABUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O6/c1-17(2,3)25-15(22)11-14(21)20(26-18)10-9-19-16(23)24-12-13-7-5-4-6-8-13/h4-8H,9-12,18H2,1-3H3,(H,19,23).
What are the key properties of tert-butyl 3-[aminooxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-3-oxopropanoate?
tert-butyl 3-[aminooxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-3-oxopropanoate has a molecular weight of 367.40 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[aminooxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-3-oxopropanoate is sourced from PubChem (CID 135387418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).