tert-butyl 3-[(2-amino-2-oxoethyl)-ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H31N3O7 — CID 171919232

IUPACtert-butyl 3-[(2-amino-2-oxoethyl)-ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)N(CC(N)=O)CC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O7/c1-8-25-15(24)20(10-12(18)21)9-11(13(22)26-16(2,3)4)19-14(23)27-17(5,6)7/h11H,8-10H2,1-7H3,(H2,18,21)(H,19,23)
InChIKeyVGVXREGVTRVUJQ-UHFFFAOYSA-N
MW389.45 g/mol
LogP1.17
Rot. Bonds7

About tert-butyl 3-[(2-amino-2-oxoethyl)-ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl 3-[(2-amino-2-oxoethyl)-ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 171919232) has the molecular formula C17H31N3O7 and a molecular weight of 389.45 g/mol. Its IUPAC name is tert-butyl 3-[(2-amino-2-oxoethyl)-ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2-amino-2-oxoethyl)-ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID171919232
Molecular FormulaC17H31N3O7
Molecular Weight389.45 g/mol
Exact Mass389.22
IUPAC Nametert-butyl 3-[(2-amino-2-oxoethyl)-ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)N(CC(N)=O)CC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H31N3O7/c1-8-25-15(24)20(10-12(18)21)9-11(13(22)26-16(2,3)4)19-14(23)27-17(5,6)7/h11H,8-10H2,1-7H3,(H2,18,21)(H,19,23)
InChIKeyVGVXREGVTRVUJQ-UHFFFAOYSA-N
XLogP1.17
TPSA137.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-({4-amino-2-[(tert-butoxycarbonyl)amino]-4-oxobutanoyl}amino)acetate
CID 2819985
tert-butyl (2S)-2-[[2-(tert-butoxycarbonylamino)acetyl]amino]-3-methyl-butanoate
CID 71454071
1-tert-Butyl 3-ethyl piperazine-1,3-dicarboxylate
CID 11402671
1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate
CID 2756819
(R)-3-acetamido-2-(tert-butoxycarbonylamino)propanoic acid
CID 45270113
1-tert-butyl 3-methyl (3S)-piperazine-1,3-dicarboxylate
CID 1501855
1-(1,1-Dimethylethyl) 2-methyl 1,2-piperazinedicarboxylate
CID 2756818
1-tert-Butyl 3-methyl (3R)-piperazine-1,3-dicarboxylate
CID 6558432
1-tert-Butyl 2-methyl (2R)-piperazine-1,2-dicarboxylate
CID 7009916
(S)-1-N-Boc-piperazine-2-carboxylic acid methyl ester
CID 7016513
H-D-Dap(Boc)-Ome
CID 7018226
methyl (2S)-2-amino-3-{[(tert-butoxy)carbonyl]amino}propanoate hydrochloride
CID 18334328

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-amino-2-oxoethyl)-ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl 3-[(2-amino-2-oxoethyl)-ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 171919232) is tert-butyl 3-[(2-amino-2-oxoethyl)-ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[(2-amino-2-oxoethyl)-ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl 3-[(2-amino-2-oxoethyl)-ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)N(CC(N)=O)CC(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2-amino-2-oxoethyl)-ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is VGVXREGVTRVUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O7/c1-8-25-15(24)20(10-12(18)21)9-11(13(22)26-16(2,3)4)19-14(23)27-17(5,6)7/h11H,8-10H2,1-7H3,(H2,18,21)(H,19,23).
What are the key properties of tert-butyl 3-[(2-amino-2-oxoethyl)-ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl 3-[(2-amino-2-oxoethyl)-ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 389.45 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-amino-2-oxoethyl)-ethoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 171919232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).