tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate

C20H33N3O7 — CID 139307845

IUPACtert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate
SMILESCOC(C)(C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)COc1ccon1
InChIInChI=1S/C20H33N3O7/c1-19(2,3)30-18(26)21-11-8-7-9-14(22-17(25)20(4,5)27-6)15(24)13-28-16-10-12-29-23-16/h10,12,14H,7-9,11,13H2,1-6H3,(H,21,26)(H,22,25)/t14-/m0/s1
InChIKeyQTNXYENTTABJSF-AWEZNQCLSA-N
MW427.50 g/mol
LogP2.23
Rot. Bonds12

About tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate

tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate (PubChem CID 139307845) has the molecular formula C20H33N3O7 and a molecular weight of 427.50 g/mol. Its IUPAC name is tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate
PubChem CID139307845
Molecular FormulaC20H33N3O7
Molecular Weight427.50 g/mol
Exact Mass427.23
IUPAC Nametert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate
SMILESCOC(C)(C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)COc1ccon1
InChIInChI=1S/C20H33N3O7/c1-19(2,3)30-18(26)21-11-8-7-9-14(22-17(25)20(4,5)27-6)15(24)13-28-16-10-12-29-23-16/h10,12,14H,7-9,11,13H2,1-6H3,(H,21,26)(H,22,25)/t14-/m0/s1
InChIKeyQTNXYENTTABJSF-AWEZNQCLSA-N
XLogP2.23
TPSA128.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate (CID 139307845) is tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate is COC(C)(C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)COc1ccon1.
What is the InChIKey of tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate?
The InChIKey is QTNXYENTTABJSF-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H33N3O7/c1-19(2,3)30-18(26)21-11-8-7-9-14(22-17(25)20(4,5)27-6)15(24)13-28-16-10-12-29-23-16/h10,12,14H,7-9,11,13H2,1-6H3,(H,21,26)(H,22,25)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate?
tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate has a molecular weight of 427.50 g/mol, XLogP of 2.23, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate is sourced from PubChem (CID 139307845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).