[(3S,4R,5R,6R)-5-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyoxan-3-yl] acetate

C19H26N4O6 — CID 134878489

IUPAC[(3S,4R,5R,6R)-5-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CO[C@@H](OCc2ccccc2)[C@H](N=[N+]=[N-])[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H26N4O6/c1-12(24)28-14-11-27-17(26-10-13-8-6-5-7-9-13)16(22-23-20)15(14)21-18(25)29-19(2,3)4/h5-9,14-17H,10-11H2,1-4H3,(H,21,25)/t14-,15+,16-,17-/m1/s1
InChIKeyNGUFKMZLAOUAIZ-YYIAUSFCSA-N
MW406.44 g/mol
LogP3.06
Rot. Bonds6

About [(3S,4R,5R,6R)-5-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyoxan-3-yl] acetate

[(3S,4R,5R,6R)-5-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyoxan-3-yl] acetate (PubChem CID 134878489) has the molecular formula C19H26N4O6 and a molecular weight of 406.44 g/mol. Its IUPAC name is [(3S,4R,5R,6R)-5-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R,5R,6R)-5-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyoxan-3-yl] acetate
PubChem CID134878489
Molecular FormulaC19H26N4O6
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC Name[(3S,4R,5R,6R)-5-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1CO[C@@H](OCc2ccccc2)[C@H](N=[N+]=[N-])[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H26N4O6/c1-12(24)28-14-11-27-17(26-10-13-8-6-5-7-9-13)16(22-23-20)15(14)21-18(25)29-19(2,3)4/h5-9,14-17H,10-11H2,1-4H3,(H,21,25)/t14-,15+,16-,17-/m1/s1
InChIKeyNGUFKMZLAOUAIZ-YYIAUSFCSA-N
XLogP3.06
TPSA131.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(3S,4R,5R,6R)-5-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyoxan-3-yl] acetate with MolForge

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Related Compounds

Acetic acid 3-acetoxy-2-acetoxymethyl-5-acetylamino-6-benzyloxy-tetrahydro-pyran-4-yl ester
CID 538461
Methyl 2-{[(benzyloxy)carbonyl]amino}-2,3,6-trideoxyhexopyranoside
CID 8184016
2-fluorobenzyl 3,4,6-tri-O-acetyl-2-(acetylamino)-2-deoxy-beta-D-glucopyranoside
CID 6617426
N-[(2R,3R,4R,5S,6R)-4-azido-5-hydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]acetamide
CID 145980241
Bn-Bac
CID 156582322
Bn-DAT
CID 156582323
Bn-FucNAc
CID 156582324
6-Epipurpurosamine B
CID 127266
(8-Acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) acetate
CID 291600
Ethyl 2-[(7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl)amino]acetate
CID 363224
alpha-D-Glucopyranoside, methyl 2-deoxy-2-(((phenylmethoxy)carbonyl)amino)-, 3,4,6-triacetate
CID 13474538
[(2S,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
CID 135019044

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R,6R)-5-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyoxan-3-yl] acetate?
The IUPAC name of [(3S,4R,5R,6R)-5-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyoxan-3-yl] acetate (CID 134878489) is [(3S,4R,5R,6R)-5-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyoxan-3-yl] acetate.
What is the SMILES notation for [(3S,4R,5R,6R)-5-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyoxan-3-yl] acetate?
The canonical SMILES for [(3S,4R,5R,6R)-5-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyoxan-3-yl] acetate is CC(=O)O[C@@H]1CO[C@@H](OCc2ccccc2)[C@H](N=[N+]=[N-])[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of [(3S,4R,5R,6R)-5-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyoxan-3-yl] acetate?
The InChIKey is NGUFKMZLAOUAIZ-YYIAUSFCSA-N. The full InChI is InChI=1S/C19H26N4O6/c1-12(24)28-14-11-27-17(26-10-13-8-6-5-7-9-13)16(22-23-20)15(14)21-18(25)29-19(2,3)4/h5-9,14-17H,10-11H2,1-4H3,(H,21,25)/t14-,15+,16-,17-/m1/s1.
What are the key properties of [(3S,4R,5R,6R)-5-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyoxan-3-yl] acetate?
[(3S,4R,5R,6R)-5-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 406.44 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6R)-5-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 134878489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).