tert-butyl N-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,2-oxazol-5-yl]phenyl]carbamate

C22H30N4O6 — CID 164627446

IUPACtert-butyl N-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,2-oxazol-5-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc(NC(=O)CCCCCCC(=O)NO)no2)cc1
InChIInChI=1S/C22H30N4O6/c1-22(2,3)31-21(29)23-16-12-10-15(11-13-16)17-14-18(26-32-17)24-19(27)8-6-4-5-7-9-20(28)25-30/h10-14,30H,4-9H2,1-3H3,(H,23,29)(H,25,28)(H,24,26,27)
InChIKeyHACPSCZAVPAEID-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.47
Rot. Bonds10

About tert-butyl N-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,2-oxazol-5-yl]phenyl]carbamate

tert-butyl N-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,2-oxazol-5-yl]phenyl]carbamate (PubChem CID 164627446) has the molecular formula C22H30N4O6 and a molecular weight of 446.50 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,2-oxazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,2-oxazol-5-yl]phenyl]carbamate
PubChem CID164627446
Molecular FormulaC22H30N4O6
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Nametert-butyl N-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,2-oxazol-5-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc(NC(=O)CCCCCCC(=O)NO)no2)cc1
InChIInChI=1S/C22H30N4O6/c1-22(2,3)31-21(29)23-16-12-10-15(11-13-16)17-14-18(26-32-17)24-19(27)8-6-4-5-7-9-20(28)25-30/h10-14,30H,4-9H2,1-3H3,(H,23,29)(H,25,28)(H,24,26,27)
InChIKeyHACPSCZAVPAEID-UHFFFAOYSA-N
XLogP4.47
TPSA142.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,2-oxazol-5-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,2-oxazol-5-yl]phenyl]carbamate (CID 164627446) is tert-butyl N-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,2-oxazol-5-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,2-oxazol-5-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,2-oxazol-5-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cc(NC(=O)CCCCCCC(=O)NO)no2)cc1.
What is the InChIKey of tert-butyl N-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,2-oxazol-5-yl]phenyl]carbamate?
The InChIKey is HACPSCZAVPAEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O6/c1-22(2,3)31-21(29)23-16-12-10-15(11-13-16)17-14-18(26-32-17)24-19(27)8-6-4-5-7-9-20(28)25-30/h10-14,30H,4-9H2,1-3H3,(H,23,29)(H,25,28)(H,24,26,27).
What are the key properties of tert-butyl N-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,2-oxazol-5-yl]phenyl]carbamate?
tert-butyl N-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,2-oxazol-5-yl]phenyl]carbamate has a molecular weight of 446.50 g/mol, XLogP of 4.47, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-1,2-oxazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 164627446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).