tert-butyl 2-aminooxy-2-[(2R)-6-[2-(3-aminopropylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate

C23H37N5O4 — CID 138524299

IUPACtert-butyl 2-aminooxy-2-[(2R)-6-[2-(3-aminopropylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate
SMILESCC(C)(C)OC(=O)C(C)(ON)[C@H]1CCc2cc(C3CN=C(NCCCN)NC3)ccc2O1
InChIInChI=1S/C23H37N5O4/c1-22(2,3)31-20(29)23(4,32-25)19-9-7-16-12-15(6-8-18(16)30-19)17-13-27-21(28-14-17)26-11-5-10-24/h6,8,12,17,19H,5,7,9-11,13-14,24-25H2,1-4H3,(H2,26,27,28)/t19-,23?/m1/s1
InChIKeyIKHFRSHXEHWWLE-HWYAHNCWSA-N
MW447.58 g/mol
LogP1.35
Rot. Bonds7

About tert-butyl 2-aminooxy-2-[(2R)-6-[2-(3-aminopropylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate

tert-butyl 2-aminooxy-2-[(2R)-6-[2-(3-aminopropylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate (PubChem CID 138524299) has the molecular formula C23H37N5O4 and a molecular weight of 447.58 g/mol. Its IUPAC name is tert-butyl 2-aminooxy-2-[(2R)-6-[2-(3-aminopropylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-aminooxy-2-[(2R)-6-[2-(3-aminopropylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate
PubChem CID138524299
Molecular FormulaC23H37N5O4
Molecular Weight447.58 g/mol
Exact Mass447.28
IUPAC Nametert-butyl 2-aminooxy-2-[(2R)-6-[2-(3-aminopropylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate
SMILESCC(C)(C)OC(=O)C(C)(ON)[C@H]1CCc2cc(C3CN=C(NCCCN)NC3)ccc2O1
InChIInChI=1S/C23H37N5O4/c1-22(2,3)31-20(29)23(4,32-25)19-9-7-16-12-15(6-8-18(16)30-19)17-13-27-21(28-14-17)26-11-5-10-24/h6,8,12,17,19H,5,7,9-11,13-14,24-25H2,1-4H3,(H2,26,27,28)/t19-,23?/m1/s1
InChIKeyIKHFRSHXEHWWLE-HWYAHNCWSA-N
XLogP1.35
TPSA133.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-aminooxy-2-[(2R)-6-[2-(3-aminopropylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate?
The IUPAC name of tert-butyl 2-aminooxy-2-[(2R)-6-[2-(3-aminopropylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate (CID 138524299) is tert-butyl 2-aminooxy-2-[(2R)-6-[2-(3-aminopropylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate.
What is the SMILES notation for tert-butyl 2-aminooxy-2-[(2R)-6-[2-(3-aminopropylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate?
The canonical SMILES for tert-butyl 2-aminooxy-2-[(2R)-6-[2-(3-aminopropylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate is CC(C)(C)OC(=O)C(C)(ON)[C@H]1CCc2cc(C3CN=C(NCCCN)NC3)ccc2O1.
What is the InChIKey of tert-butyl 2-aminooxy-2-[(2R)-6-[2-(3-aminopropylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate?
The InChIKey is IKHFRSHXEHWWLE-HWYAHNCWSA-N. The full InChI is InChI=1S/C23H37N5O4/c1-22(2,3)31-20(29)23(4,32-25)19-9-7-16-12-15(6-8-18(16)30-19)17-13-27-21(28-14-17)26-11-5-10-24/h6,8,12,17,19H,5,7,9-11,13-14,24-25H2,1-4H3,(H2,26,27,28)/t19-,23?/m1/s1.
What are the key properties of tert-butyl 2-aminooxy-2-[(2R)-6-[2-(3-aminopropylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate?
tert-butyl 2-aminooxy-2-[(2R)-6-[2-(3-aminopropylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate has a molecular weight of 447.58 g/mol, XLogP of 1.35, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-aminooxy-2-[(2R)-6-[2-(3-aminopropylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-3,4-dihydro-2H-chromen-2-yl]propanoate is sourced from PubChem (CID 138524299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).