tert-butyl (6S)-2-amino-6,7-bis[(2,3-dihydroxyphenyl)methylideneamino]heptanoate;nickel

C25H33N3NiO6 — CID 163887544

IUPACtert-butyl (6S)-2-amino-6,7-bis[(2,3-dihydroxyphenyl)methylideneamino]heptanoate;nickel
SMILESCC(C)(C)OC(=O)C(N)CCC[C@@H](C/N=C/c1cccc(O)c1O)/N=C/c1cccc(O)c1O.[Ni]
InChIInChI=1S/C25H33N3O6.Ni/c1-25(2,3)34-24(33)19(26)10-6-9-18(28-14-17-8-5-12-21(30)23(17)32)15-27-13-16-7-4-11-20(29)22(16)31;/h4-5,7-8,11-14,18-19,29-32H,6,9-10,15,26H2,1-3H3;/b27-13+,28-14+;/t18-,19?;/m0./s1
InChIKeyPYSHRYSOELDJQI-UMMZWATPSA-N
MW530.25 g/mol
LogP3.25
Rot. Bonds10

About tert-butyl (6S)-2-amino-6,7-bis[(2,3-dihydroxyphenyl)methylideneamino]heptanoate;nickel

tert-butyl (6S)-2-amino-6,7-bis[(2,3-dihydroxyphenyl)methylideneamino]heptanoate;nickel (PubChem CID 163887544) has the molecular formula C25H33N3NiO6 and a molecular weight of 530.25 g/mol. Its IUPAC name is tert-butyl (6S)-2-amino-6,7-bis[(2,3-dihydroxyphenyl)methylideneamino]heptanoate;nickel.

Molecular Properties

Compound Nametert-butyl (6S)-2-amino-6,7-bis[(2,3-dihydroxyphenyl)methylideneamino]heptanoate;nickel
PubChem CID163887544
Molecular FormulaC25H33N3NiO6
Molecular Weight530.25 g/mol
Exact Mass529.17
IUPAC Nametert-butyl (6S)-2-amino-6,7-bis[(2,3-dihydroxyphenyl)methylideneamino]heptanoate;nickel
SMILESCC(C)(C)OC(=O)C(N)CCC[C@@H](C/N=C/c1cccc(O)c1O)/N=C/c1cccc(O)c1O.[Ni]
InChIInChI=1S/C25H33N3O6.Ni/c1-25(2,3)34-24(33)19(26)10-6-9-18(28-14-17-8-5-12-21(30)23(17)32)15-27-13-16-7-4-11-20(29)22(16)31;/h4-5,7-8,11-14,18-19,29-32H,6,9-10,15,26H2,1-3H3;/b27-13+,28-14+;/t18-,19?;/m0./s1
InChIKeyPYSHRYSOELDJQI-UMMZWATPSA-N
XLogP3.25
TPSA157.96 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.25
LogP ≤ 53.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(5S)-5,6-bis[(2-hydroxyphenyl)methylideneamino]hexyl]carbamate;copper
CID 135501133
2-tert-butyl-6-[[(2S)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-4-methylsulfanylbutyl]iminomethyl]phenol
CID 135507674
2-[[(2S)-6-amino-2-[(2-hydroxyphenyl)methylideneamino]hexyl]iminomethyl]phenol;copper
CID 135548165
tert-butyl (2S)-2-amino-5-bromopentanoate
CID 11368747
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
tert-butyl 2-amino-3-(2,6-dimethylphenyl)propanoate
CID 83225158
2-[2-[(2-hydroxyphenyl)methylideneamino]pent-4-enyliminomethyl]phenol
CID 135406449
tert-butyl (2S)-2-aminohexanoate;hydrochloride
CID 86590451
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
tert-butyl 2-amino-5-fluoropentanoate
CID 5323645
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-2-amino-6,7-bis[(2,3-dihydroxyphenyl)methylideneamino]heptanoate;nickel?
The IUPAC name of tert-butyl (6S)-2-amino-6,7-bis[(2,3-dihydroxyphenyl)methylideneamino]heptanoate;nickel (CID 163887544) is tert-butyl (6S)-2-amino-6,7-bis[(2,3-dihydroxyphenyl)methylideneamino]heptanoate;nickel.
What is the SMILES notation for tert-butyl (6S)-2-amino-6,7-bis[(2,3-dihydroxyphenyl)methylideneamino]heptanoate;nickel?
The canonical SMILES for tert-butyl (6S)-2-amino-6,7-bis[(2,3-dihydroxyphenyl)methylideneamino]heptanoate;nickel is CC(C)(C)OC(=O)C(N)CCC[C@@H](C/N=C/c1cccc(O)c1O)/N=C/c1cccc(O)c1O.[Ni].
What is the InChIKey of tert-butyl (6S)-2-amino-6,7-bis[(2,3-dihydroxyphenyl)methylideneamino]heptanoate;nickel?
The InChIKey is PYSHRYSOELDJQI-UMMZWATPSA-N. The full InChI is InChI=1S/C25H33N3O6.Ni/c1-25(2,3)34-24(33)19(26)10-6-9-18(28-14-17-8-5-12-21(30)23(17)32)15-27-13-16-7-4-11-20(29)22(16)31;/h4-5,7-8,11-14,18-19,29-32H,6,9-10,15,26H2,1-3H3;/b27-13+,28-14+;/t18-,19?;/m0./s1.
What are the key properties of tert-butyl (6S)-2-amino-6,7-bis[(2,3-dihydroxyphenyl)methylideneamino]heptanoate;nickel?
tert-butyl (6S)-2-amino-6,7-bis[(2,3-dihydroxyphenyl)methylideneamino]heptanoate;nickel has a molecular weight of 530.25 g/mol, XLogP of 3.25, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-2-amino-6,7-bis[(2,3-dihydroxyphenyl)methylideneamino]heptanoate;nickel is sourced from PubChem (CID 163887544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).