tert-butyl N-[(2R)-1-hydroxy-1-[[6-(3-methoxyphenoxy)-2-pyridinyl]amino]butan-2-yl]carbamate

C21H29N3O5 — CID 146265121

IUPACtert-butyl N-[(2R)-1-hydroxy-1-[[6-(3-methoxyphenoxy)-2-pyridinyl]amino]butan-2-yl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)C(O)Nc1cccc(Oc2cccc(OC)c2)n1
InChIInChI=1S/C21H29N3O5/c1-6-16(22-20(26)29-21(2,3)4)19(25)24-17-11-8-12-18(23-17)28-15-10-7-9-14(13-15)27-5/h7-13,16,19,25H,6H2,1-5H3,(H,22,26)(H,23,24)/t16-,19?/m1/s1
InChIKeyBZNMCJMSSYVJMP-VTBWFHPJSA-N
MW403.48 g/mol
LogP3.92
Rot. Bonds8

About tert-butyl N-[(2R)-1-hydroxy-1-[[6-(3-methoxyphenoxy)-2-pyridinyl]amino]butan-2-yl]carbamate

tert-butyl N-[(2R)-1-hydroxy-1-[[6-(3-methoxyphenoxy)-2-pyridinyl]amino]butan-2-yl]carbamate (PubChem CID 146265121) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-hydroxy-1-[[6-(3-methoxyphenoxy)-2-pyridinyl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-hydroxy-1-[[6-(3-methoxyphenoxy)-2-pyridinyl]amino]butan-2-yl]carbamate
PubChem CID146265121
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Nametert-butyl N-[(2R)-1-hydroxy-1-[[6-(3-methoxyphenoxy)-2-pyridinyl]amino]butan-2-yl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)C(O)Nc1cccc(Oc2cccc(OC)c2)n1
InChIInChI=1S/C21H29N3O5/c1-6-16(22-20(26)29-21(2,3)4)19(25)24-17-11-8-12-18(23-17)28-15-10-7-9-14(13-15)27-5/h7-13,16,19,25H,6H2,1-5H3,(H,22,26)(H,23,24)/t16-,19?/m1/s1
InChIKeyBZNMCJMSSYVJMP-VTBWFHPJSA-N
XLogP3.92
TPSA101.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-hydroxy-1-[[6-(3-methoxyphenoxy)-2-pyridinyl]amino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-hydroxy-1-[[6-(3-methoxyphenoxy)-2-pyridinyl]amino]butan-2-yl]carbamate (CID 146265121) is tert-butyl N-[(2R)-1-hydroxy-1-[[6-(3-methoxyphenoxy)-2-pyridinyl]amino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-hydroxy-1-[[6-(3-methoxyphenoxy)-2-pyridinyl]amino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-hydroxy-1-[[6-(3-methoxyphenoxy)-2-pyridinyl]amino]butan-2-yl]carbamate is CC[C@@H](NC(=O)OC(C)(C)C)C(O)Nc1cccc(Oc2cccc(OC)c2)n1.
What is the InChIKey of tert-butyl N-[(2R)-1-hydroxy-1-[[6-(3-methoxyphenoxy)-2-pyridinyl]amino]butan-2-yl]carbamate?
The InChIKey is BZNMCJMSSYVJMP-VTBWFHPJSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-6-16(22-20(26)29-21(2,3)4)19(25)24-17-11-8-12-18(23-17)28-15-10-7-9-14(13-15)27-5/h7-13,16,19,25H,6H2,1-5H3,(H,22,26)(H,23,24)/t16-,19?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-hydroxy-1-[[6-(3-methoxyphenoxy)-2-pyridinyl]amino]butan-2-yl]carbamate?
tert-butyl N-[(2R)-1-hydroxy-1-[[6-(3-methoxyphenoxy)-2-pyridinyl]amino]butan-2-yl]carbamate has a molecular weight of 403.48 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-hydroxy-1-[[6-(3-methoxyphenoxy)-2-pyridinyl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 146265121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).