tert-butyl 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]phenoxy]propanoate

C26H36N2O6 — CID 129249946

IUPACtert-butyl 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]phenoxy]propanoate
SMILESCC(C)(C)OC(=O)NCCCc1ccc(-c2ccc(OCC(O)C(=O)OC(C)(C)C)cc2)cn1
InChIInChI=1S/C26H36N2O6/c1-25(2,3)33-23(30)22(29)17-32-21-13-10-18(11-14-21)19-9-12-20(28-16-19)8-7-15-27-24(31)34-26(4,5)6/h9-14,16,22,29H,7-8,15,17H2,1-6H3,(H,27,31)
InChIKeyAGPQRRSDAVXYLQ-UHFFFAOYSA-N
MW472.58 g/mol
LogP4.29
Rot. Bonds9

About tert-butyl 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]phenoxy]propanoate

tert-butyl 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]phenoxy]propanoate (PubChem CID 129249946) has the molecular formula C26H36N2O6 and a molecular weight of 472.58 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]phenoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]phenoxy]propanoate
PubChem CID129249946
Molecular FormulaC26H36N2O6
Molecular Weight472.58 g/mol
Exact Mass472.26
IUPAC Nametert-butyl 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]phenoxy]propanoate
SMILESCC(C)(C)OC(=O)NCCCc1ccc(-c2ccc(OCC(O)C(=O)OC(C)(C)C)cc2)cn1
InChIInChI=1S/C26H36N2O6/c1-25(2,3)33-23(30)22(29)17-32-21-13-10-18(11-14-21)19-9-12-20(28-16-19)8-7-15-27-24(31)34-26(4,5)6/h9-14,16,22,29H,7-8,15,17H2,1-6H3,(H,27,31)
InChIKeyAGPQRRSDAVXYLQ-UHFFFAOYSA-N
XLogP4.29
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.58
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-pyridinyl]phenoxy]propanoate
CID 129250249
2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid
CID 129250025
tert-butyl N-[4-[2-(5-methyl-2-pyridinyl)ethylamino]butyl]carbamate
CID 68888242
tert-butyl N-[2-[4-(4-aminophenyl)phenoxy]ethyl]carbamate
CID 139950416
tert-butyl (2S)-2-(1,3-dioxoisoindol-2-yl)oxy-3-[4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]propanoate
CID 129250740
tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
CID 176896349
(2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid
CID 129250706
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758
tert-butyl N-[4-[4-(2-hydroxyethoxy)phenyl]butyl]carbamate
CID 11500545
tert-butyl N-[5-[(6-bromo-3-pyridinyl)oxy]pentyl]carbamate
CID 165369012
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]phenoxy]propanoate?
The IUPAC name of tert-butyl 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]phenoxy]propanoate (CID 129249946) is tert-butyl 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]phenoxy]propanoate.
What is the SMILES notation for tert-butyl 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]phenoxy]propanoate?
The canonical SMILES for tert-butyl 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]phenoxy]propanoate is CC(C)(C)OC(=O)NCCCc1ccc(-c2ccc(OCC(O)C(=O)OC(C)(C)C)cc2)cn1.
What is the InChIKey of tert-butyl 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]phenoxy]propanoate?
The InChIKey is AGPQRRSDAVXYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O6/c1-25(2,3)33-23(30)22(29)17-32-21-13-10-18(11-14-21)19-9-12-20(28-16-19)8-7-15-27-24(31)34-26(4,5)6/h9-14,16,22,29H,7-8,15,17H2,1-6H3,(H,27,31).
What are the key properties of tert-butyl 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]phenoxy]propanoate?
tert-butyl 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]phenoxy]propanoate has a molecular weight of 472.58 g/mol, XLogP of 4.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]phenoxy]propanoate is sourced from PubChem (CID 129249946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).