tert-butyl 2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetate

C12H20N2O5 — CID 11097680

IUPACtert-butyl 2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetate
SMILESC=CCOC(=O)NCC(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O5/c1-5-6-18-11(17)14-7-9(15)13-8-10(16)19-12(2,3)4/h5H,1,6-8H2,2-4H3,(H,13,15)(H,14,17)
InChIKeyAWEMTZBVMKKDSU-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.36
Rot. Bonds6

About tert-butyl 2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetate

tert-butyl 2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetate (PubChem CID 11097680) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is tert-butyl 2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetate
PubChem CID11097680
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Nametert-butyl 2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetate
SMILESC=CCOC(=O)NCC(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O5/c1-5-6-18-11(17)14-7-9(15)13-8-10(16)19-12(2,3)4/h5H,1,6-8H2,2-4H3,(H,13,15)(H,14,17)
InChIKeyAWEMTZBVMKKDSU-UHFFFAOYSA-N
XLogP0.36
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(but-3-enoylamino)acetate
CID 13110976
prop-2-enyl N-[2-(chloromethylamino)-2-oxoethyl]carbamate
CID 167508048
tert-butyl 2-[(2-aminoacetyl)amino]acetate
CID 15403805
prop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate
CID 11634440
tert-butyl N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamate
CID 14236095
tert-butyl N-[2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126589495
tert-butyl 2-[3-[(prop-2-enoxycarbonylamino)methyl]azetidin-3-yl]oxyacetate
CID 176706210
methyl (2S)-2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]propanoate
CID 164673637
prop-2-ynyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate
CID 46702962
tert-butyl 2-[[(2R)-1-oxo-1-(prop-2-enoxyamino)propan-2-yl]amino]acetate
CID 166646983
2-methylpropyl 2-[3-[[2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetyl]amino]propylamino]acetate
CID 162065757
tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate
CID 154932329

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetate (CID 11097680) is tert-butyl 2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetate is C=CCOC(=O)NCC(=O)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetate?
The InChIKey is AWEMTZBVMKKDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-5-6-18-11(17)14-7-9(15)13-8-10(16)19-12(2,3)4/h5H,1,6-8H2,2-4H3,(H,13,15)(H,14,17).
What are the key properties of tert-butyl 2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetate?
tert-butyl 2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetate has a molecular weight of 272.30 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(prop-2-enoxycarbonylamino)acetyl]amino]acetate is sourced from PubChem (CID 11097680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).