tert-butyl (2S)-2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoate

C21H33N5O4 — CID 142554459

IUPACtert-butyl (2S)-2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoate
SMILESCC(C)(C)OC(=O)[C@@](C)(ON)[C@H]1CCc2cc(C3CN=C(NCCN)N3)ccc2O1
InChIInChI=1S/C21H33N5O4/c1-20(2,3)29-18(27)21(4,30-23)17-8-6-14-11-13(5-7-16(14)28-17)15-12-25-19(26-15)24-10-9-22/h5,7,11,15,17H,6,8-10,12,22-23H2,1-4H3,(H2,24,25,26)/t15?,17-,21+/m1/s1
InChIKeyUACULMYXMYXOJL-IDLMPWNNSA-N
MW419.53 g/mol
LogP0.92
Rot. Bonds6

About tert-butyl (2S)-2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoate

tert-butyl (2S)-2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoate (PubChem CID 142554459) has the molecular formula C21H33N5O4 and a molecular weight of 419.53 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoate
PubChem CID142554459
Molecular FormulaC21H33N5O4
Molecular Weight419.53 g/mol
Exact Mass419.25
IUPAC Nametert-butyl (2S)-2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoate
SMILESCC(C)(C)OC(=O)[C@@](C)(ON)[C@H]1CCc2cc(C3CN=C(NCCN)N3)ccc2O1
InChIInChI=1S/C21H33N5O4/c1-20(2,3)29-18(27)21(4,30-23)17-8-6-14-11-13(5-7-16(14)28-17)15-12-25-19(26-15)24-10-9-22/h5,7,11,15,17H,6,8-10,12,22-23H2,1-4H3,(H2,24,25,26)/t15?,17-,21+/m1/s1
InChIKeyUACULMYXMYXOJL-IDLMPWNNSA-N
XLogP0.92
TPSA133.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoate?
The IUPAC name of tert-butyl (2S)-2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoate (CID 142554459) is tert-butyl (2S)-2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoate is CC(C)(C)OC(=O)[C@@](C)(ON)[C@H]1CCc2cc(C3CN=C(NCCN)N3)ccc2O1.
What is the InChIKey of tert-butyl (2S)-2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoate?
The InChIKey is UACULMYXMYXOJL-IDLMPWNNSA-N. The full InChI is InChI=1S/C21H33N5O4/c1-20(2,3)29-18(27)21(4,30-23)17-8-6-14-11-13(5-7-16(14)28-17)15-12-25-19(26-15)24-10-9-22/h5,7,11,15,17H,6,8-10,12,22-23H2,1-4H3,(H2,24,25,26)/t15?,17-,21+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoate?
tert-butyl (2S)-2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoate has a molecular weight of 419.53 g/mol, XLogP of 0.92, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2R)-6-[2-(2-aminoethylamino)-4,5-dihydro-1H-imidazol-5-yl]-3,4-dihydro-2H-chromen-2-yl]-2-aminooxypropanoate is sourced from PubChem (CID 142554459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).