tert-butyl (2R)-2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-pyridinyl]phenoxy]propanoate

C26H32N2O6 — CID 129250249

IUPACtert-butyl (2R)-2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-pyridinyl]phenoxy]propanoate
SMILESCC(C)(C)OC(=O)NCC#Cc1ccc(-c2ccc(OC[C@@H](O)C(=O)OC(C)(C)C)cc2)cn1
InChIInChI=1S/C26H32N2O6/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,15,17H2,1-6H3,(H,27,31)/t22-/m1/s1
InChIKeyOUJSJVLKCZFVQH-JOCHJYFZSA-N
MW468.55 g/mol
LogP3.71
Rot. Bonds6

About tert-butyl (2R)-2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-pyridinyl]phenoxy]propanoate

tert-butyl (2R)-2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-pyridinyl]phenoxy]propanoate (PubChem CID 129250249) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is tert-butyl (2R)-2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-pyridinyl]phenoxy]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-pyridinyl]phenoxy]propanoate
PubChem CID129250249
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Nametert-butyl (2R)-2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-pyridinyl]phenoxy]propanoate
SMILESCC(C)(C)OC(=O)NCC#Cc1ccc(-c2ccc(OC[C@@H](O)C(=O)OC(C)(C)C)cc2)cn1
InChIInChI=1S/C26H32N2O6/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,15,17H2,1-6H3,(H,27,31)/t22-/m1/s1
InChIKeyOUJSJVLKCZFVQH-JOCHJYFZSA-N
XLogP3.71
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-3-pyridinyl]phenoxy]propanoate
CID 129249946
tert-butyl N-(3-pyrazin-2-ylprop-2-ynyl)carbamate
CID 130869027
2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridazin-3-yl]phenoxy]propanoic acid
CID 129250025
tert-butyl N-[4-(4-aminophenoxy)but-2-ynyl]carbamate
CID 59613883
tert-butyl N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 14249476
tert-butyl N-[2-[4-(4-aminophenyl)phenoxy]ethyl]carbamate
CID 139950416
tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
CID 176896349
tert-butyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-ynyl]carbamate
CID 121231499
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009
tert-butyl N-[3-(2-aminophenyl)prop-2-ynyl]carbamate
CID 15431121
(2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid
CID 129250706

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-pyridinyl]phenoxy]propanoate?
The IUPAC name of tert-butyl (2R)-2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-pyridinyl]phenoxy]propanoate (CID 129250249) is tert-butyl (2R)-2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-pyridinyl]phenoxy]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-pyridinyl]phenoxy]propanoate?
The canonical SMILES for tert-butyl (2R)-2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-pyridinyl]phenoxy]propanoate is CC(C)(C)OC(=O)NCC#Cc1ccc(-c2ccc(OC[C@@H](O)C(=O)OC(C)(C)C)cc2)cn1.
What is the InChIKey of tert-butyl (2R)-2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-pyridinyl]phenoxy]propanoate?
The InChIKey is OUJSJVLKCZFVQH-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H32N2O6/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,15,17H2,1-6H3,(H,27,31)/t22-/m1/s1.
What are the key properties of tert-butyl (2R)-2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-pyridinyl]phenoxy]propanoate?
tert-butyl (2R)-2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-pyridinyl]phenoxy]propanoate has a molecular weight of 468.55 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-hydroxy-3-[4-[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-3-pyridinyl]phenoxy]propanoate is sourced from PubChem (CID 129250249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).