tert-butyl N-[(4S)-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(1,2-oxazol-3-yloxy)-5-oxohexyl]carbamate

C19H31N3O7 — CID 155140190

IUPACtert-butyl N-[(4S)-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(1,2-oxazol-3-yloxy)-5-oxohexyl]carbamate
SMILESCOC(C)(C)C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)COc1ccon1
InChIInChI=1S/C19H31N3O7/c1-18(2,3)29-17(25)20-10-7-8-13(21-16(24)19(4,5)26-6)14(23)12-27-15-9-11-28-22-15/h9,11,13H,7-8,10,12H2,1-6H3,(H,20,25)(H,21,24)/t13-/m0/s1
InChIKeyKIQGADDHNFRGRZ-ZDUSSCGKSA-N
MW413.47 g/mol
LogP1.84
Rot. Bonds11

About tert-butyl N-[(4S)-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(1,2-oxazol-3-yloxy)-5-oxohexyl]carbamate

tert-butyl N-[(4S)-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(1,2-oxazol-3-yloxy)-5-oxohexyl]carbamate (PubChem CID 155140190) has the molecular formula C19H31N3O7 and a molecular weight of 413.47 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(1,2-oxazol-3-yloxy)-5-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(1,2-oxazol-3-yloxy)-5-oxohexyl]carbamate
PubChem CID155140190
Molecular FormulaC19H31N3O7
Molecular Weight413.47 g/mol
Exact Mass413.22
IUPAC Nametert-butyl N-[(4S)-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(1,2-oxazol-3-yloxy)-5-oxohexyl]carbamate
SMILESCOC(C)(C)C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)COc1ccon1
InChIInChI=1S/C19H31N3O7/c1-18(2,3)29-17(25)20-10-7-8-13(21-16(24)19(4,5)26-6)14(23)12-27-15-9-11-28-22-15/h9,11,13H,7-8,10,12H2,1-6H3,(H,20,25)(H,21,24)/t13-/m0/s1
InChIKeyKIQGADDHNFRGRZ-ZDUSSCGKSA-N
XLogP1.84
TPSA128.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.84
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-[(4S)-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(1,2-oxazol-3-yloxy)-5-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(1,2-oxazol-3-yloxy)-5-oxohexyl]carbamate (CID 155140190) is tert-butyl N-[(4S)-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(1,2-oxazol-3-yloxy)-5-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(1,2-oxazol-3-yloxy)-5-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(1,2-oxazol-3-yloxy)-5-oxohexyl]carbamate is COC(C)(C)C(=O)N[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)COc1ccon1.
What is the InChIKey of tert-butyl N-[(4S)-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(1,2-oxazol-3-yloxy)-5-oxohexyl]carbamate?
The InChIKey is KIQGADDHNFRGRZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H31N3O7/c1-18(2,3)29-17(25)20-10-7-8-13(21-16(24)19(4,5)26-6)14(23)12-27-15-9-11-28-22-15/h9,11,13H,7-8,10,12H2,1-6H3,(H,20,25)(H,21,24)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(1,2-oxazol-3-yloxy)-5-oxohexyl]carbamate?
tert-butyl N-[(4S)-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(1,2-oxazol-3-yloxy)-5-oxohexyl]carbamate has a molecular weight of 413.47 g/mol, XLogP of 1.84, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-[(2-methoxy-2-methylpropanoyl)amino]-6-(1,2-oxazol-3-yloxy)-5-oxohexyl]carbamate is sourced from PubChem (CID 155140190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).