tert-butyl 2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate

C16H31N3O5 — CID 59784079

IUPACtert-butyl 2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)NCCNC(=O)CCC(N)C(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O5/c1-15(2,3)23-13(21)11(17)7-8-12(20)18-9-10-19-14(22)24-16(4,5)6/h11H,7-10,17H2,1-6H3,(H,18,20)(H,19,22)
InChIKeyLXJPCBMDEAVASB-UHFFFAOYSA-N
MW345.44 g/mol
LogP1.08
Rot. Bonds7

About tert-butyl 2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate

tert-butyl 2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate (PubChem CID 59784079) has the molecular formula C16H31N3O5 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl 2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate
PubChem CID59784079
Molecular FormulaC16H31N3O5
Molecular Weight345.44 g/mol
Exact Mass345.23
IUPAC Nametert-butyl 2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)NCCNC(=O)CCC(N)C(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O5/c1-15(2,3)23-13(21)11(17)7-8-12(20)18-9-10-19-14(22)24-16(4,5)6/h11H,7-10,17H2,1-6H3,(H,18,20)(H,19,22)
InChIKeyLXJPCBMDEAVASB-UHFFFAOYSA-N
XLogP1.08
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-1-en-2-yl (2S)-2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate
CID 87111804
(2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid
CID 170607216
tert-butyl 2-amino-5-oxo-5-(sulfanylamino)pentanoate
CID 91125306
tert-butyl N-[2-(butanoylamino)ethyl]carbamate
CID 88931890
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid
CID 58528233
tert-butyl (2S)-2-amino-5-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 10066982
tert-butyl N-[4-(3-methylbutylamino)-4-oxobutyl]carbamate
CID 24689253
(2S)-2-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 11470624
tert-butyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 173365471
(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate
CID 21119691
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351
tert-butyl N-[3-[2-(2,2-dimethylpropanoylamino)ethylamino]-3-oxopropyl]carbamate
CID 108537243

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate?
The IUPAC name of tert-butyl 2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate (CID 59784079) is tert-butyl 2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl 2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate?
The canonical SMILES for tert-butyl 2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate is CC(C)(C)OC(=O)NCCNC(=O)CCC(N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate?
The InChIKey is LXJPCBMDEAVASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O5/c1-15(2,3)23-13(21)11(17)7-8-12(20)18-9-10-19-14(22)24-16(4,5)6/h11H,7-10,17H2,1-6H3,(H,18,20)(H,19,22).
What are the key properties of tert-butyl 2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate?
tert-butyl 2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate has a molecular weight of 345.44 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate is sourced from PubChem (CID 59784079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).