tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(3-prop-2-ynylhex-5-ynoylamino)ethyl]carbamate

C23H40N4O5 — CID 87121346

IUPACtert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(3-prop-2-ynylhex-5-ynoylamino)ethyl]carbamate
SMILESC#CCC(CC#C)CC(=O)NCCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCCN
InChIInChI=1S/C16H24N2O3.C7H16N2O2/c1-6-8-13(9-7-2)12-14(19)17-10-11-18-15(20)21-16(3,4)5;1-7(2,3)11-6(10)9-5-4-8/h1-2,13H,8-12H2,3-5H3,(H,17,19)(H,18,20);4-5,8H2,1-3H3,(H,9,10)
InChIKeyUIXHZJVLKWEWMG-UHFFFAOYSA-N
MW452.60 g/mol
LogP2.15
Rot. Bonds9

About tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(3-prop-2-ynylhex-5-ynoylamino)ethyl]carbamate

tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(3-prop-2-ynylhex-5-ynoylamino)ethyl]carbamate (PubChem CID 87121346) has the molecular formula C23H40N4O5 and a molecular weight of 452.60 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(3-prop-2-ynylhex-5-ynoylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(3-prop-2-ynylhex-5-ynoylamino)ethyl]carbamate
PubChem CID87121346
Molecular FormulaC23H40N4O5
Molecular Weight452.60 g/mol
Exact Mass452.30
IUPAC Nametert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(3-prop-2-ynylhex-5-ynoylamino)ethyl]carbamate
SMILESC#CCC(CC#C)CC(=O)NCCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCCN
InChIInChI=1S/C16H24N2O3.C7H16N2O2/c1-6-8-13(9-7-2)12-14(19)17-10-11-18-15(20)21-16(3,4)5;1-7(2,3)11-6(10)9-5-4-8/h1-2,13H,8-12H2,3-5H3,(H,17,19)(H,18,20);4-5,8H2,1-3H3,(H,9,10)
InChIKeyUIXHZJVLKWEWMG-UHFFFAOYSA-N
XLogP2.15
TPSA131.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(2-aminoethylamino)-2-oxoethoxy]carbamate
CID 87181188
tert-butyl N-(8-amino-3,6-dihydroxyoctyl)carbamate
CID 174908055
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 87566513
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 102364783
tert-butyl N-[(3R,5R)-6-amino-5-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-1-oxohexan-3-yl]carbamate
CID 10341184
tert-butyl N-[3-[(2-aminoacetyl)amino]propyl]carbamate
CID 23591745
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;propan-1-amine
CID 160721898
tert-butyl N-[2-[[(2R)-2-hydroxypropanoyl]amino]ethyl]carbamate
CID 134128297
tert-butyl N-[(2S)-1-(2-aminoethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 10800508
tert-butyl N-[2-(butanoylamino)ethyl]carbamate
CID 88931890
tert-butyl N-[(2-aminoethylamino)methyl]carbamate
CID 170030361

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(3-prop-2-ynylhex-5-ynoylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(3-prop-2-ynylhex-5-ynoylamino)ethyl]carbamate (CID 87121346) is tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(3-prop-2-ynylhex-5-ynoylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(3-prop-2-ynylhex-5-ynoylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(3-prop-2-ynylhex-5-ynoylamino)ethyl]carbamate is C#CCC(CC#C)CC(=O)NCCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCCN.
What is the InChIKey of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(3-prop-2-ynylhex-5-ynoylamino)ethyl]carbamate?
The InChIKey is UIXHZJVLKWEWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3.C7H16N2O2/c1-6-8-13(9-7-2)12-14(19)17-10-11-18-15(20)21-16(3,4)5;1-7(2,3)11-6(10)9-5-4-8/h1-2,13H,8-12H2,3-5H3,(H,17,19)(H,18,20);4-5,8H2,1-3H3,(H,9,10).
What are the key properties of tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(3-prop-2-ynylhex-5-ynoylamino)ethyl]carbamate?
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(3-prop-2-ynylhex-5-ynoylamino)ethyl]carbamate has a molecular weight of 452.60 g/mol, XLogP of 2.15, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-(3-prop-2-ynylhex-5-ynoylamino)ethyl]carbamate is sourced from PubChem (CID 87121346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).