tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate

C29H46N4O6 — CID 168763144

IUPACtert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate
SMILESCC1(NC(=O)OC(C)(C)C)CCC(/N=C(\N)c2ccc3c(c2)CC[C@H]([C@](C)(ON)C(=O)OC(C)(C)C)O3)CC1
InChIInChI=1S/C29H46N4O6/c1-26(2,3)37-24(34)29(8,39-31)22-12-10-18-17-19(9-11-21(18)36-22)23(30)32-20-13-15-28(7,16-14-20)33-25(35)38-27(4,5)6/h9,11,17,20,22H,10,12-16,31H2,1-8H3,(H2,30,32)(H,33,35)/t20?,22-,28?,29+/m1/s1
InChIKeyLLTZAHDFYSPCRR-CNSPYIMTSA-N
MW546.71 g/mol
LogP4.30
Rot. Bonds6

About tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate

tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate (PubChem CID 168763144) has the molecular formula C29H46N4O6 and a molecular weight of 546.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate
PubChem CID168763144
Molecular FormulaC29H46N4O6
Molecular Weight546.71 g/mol
Exact Mass546.34
IUPAC Nametert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate
SMILESCC1(NC(=O)OC(C)(C)C)CCC(/N=C(\N)c2ccc3c(c2)CC[C@H]([C@](C)(ON)C(=O)OC(C)(C)C)O3)CC1
InChIInChI=1S/C29H46N4O6/c1-26(2,3)37-24(34)29(8,39-31)22-12-10-18-17-19(9-11-21(18)36-22)23(30)32-20-13-15-28(7,16-14-20)33-25(35)38-27(4,5)6/h9,11,17,20,22H,10,12-16,31H2,1-8H3,(H2,30,32)(H,33,35)/t20?,22-,28?,29+/m1/s1
InChIKeyLLTZAHDFYSPCRR-CNSPYIMTSA-N
XLogP4.30
TPSA147.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.71
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (2S)-2-aminooxy-2-[(2R)-6-[N'-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate?
The IUPAC name of tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate (CID 168763144) is tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate is CC1(NC(=O)OC(C)(C)C)CCC(/N=C(\N)c2ccc3c(c2)CC[C@H]([C@](C)(ON)C(=O)OC(C)(C)C)O3)CC1.
What is the InChIKey of tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate?
The InChIKey is LLTZAHDFYSPCRR-CNSPYIMTSA-N. The full InChI is InChI=1S/C29H46N4O6/c1-26(2,3)37-24(34)29(8,39-31)22-12-10-18-17-19(9-11-21(18)36-22)23(30)32-20-13-15-28(7,16-14-20)33-25(35)38-27(4,5)6/h9,11,17,20,22H,10,12-16,31H2,1-8H3,(H2,30,32)(H,33,35)/t20?,22-,28?,29+/m1/s1.
What are the key properties of tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate?
tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate has a molecular weight of 546.71 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-aminooxy-2-[(2R)-6-[N'-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamimidoyl]-3,4-dihydro-2H-chromen-2-yl]propanoate is sourced from PubChem (CID 168763144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).