tert-butyl 2-[(2R,3S,4R,5R,6R)-6-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate

C40H52N2O10 — CID 102284391

IUPACtert-butyl 2-[(2R,3S,4R,5R,6R)-6-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1O[C@H](CONC(=O)CNC(=O)OC(C)(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C40H52N2O10/c1-39(2,3)51-34(44)22-31-35(46-24-28-16-10-7-11-17-28)37(48-26-30-20-14-9-15-21-30)36(47-25-29-18-12-8-13-19-29)32(50-31)27-49-42-33(43)23-41-38(45)52-40(4,5)6/h7-21,31-32,35-37H,22-27H2,1-6H3,(H,41,45)(H,42,43)/t31-,32-,35+,36-,37-/m1/s1
InChIKeyLXANUXLVWPTWKM-CIWORRGRSA-N
MW720.86 g/mol
LogP5.81
Rot. Bonds16

About tert-butyl 2-[(2R,3S,4R,5R,6R)-6-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate

tert-butyl 2-[(2R,3S,4R,5R,6R)-6-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate (PubChem CID 102284391) has the molecular formula C40H52N2O10 and a molecular weight of 720.86 g/mol. Its IUPAC name is tert-butyl 2-[(2R,3S,4R,5R,6R)-6-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2R,3S,4R,5R,6R)-6-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
PubChem CID102284391
Molecular FormulaC40H52N2O10
Molecular Weight720.86 g/mol
Exact Mass720.36
IUPAC Nametert-butyl 2-[(2R,3S,4R,5R,6R)-6-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@H]1O[C@H](CONC(=O)CNC(=O)OC(C)(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C40H52N2O10/c1-39(2,3)51-34(44)22-31-35(46-24-28-16-10-7-11-17-28)37(48-26-30-20-14-9-15-21-30)36(47-25-29-18-12-8-13-19-29)32(50-31)27-49-42-33(43)23-41-38(45)52-40(4,5)6/h7-21,31-32,35-37H,22-27H2,1-6H3,(H,41,45)(H,42,43)/t31-,32-,35+,36-,37-/m1/s1
InChIKeyLXANUXLVWPTWKM-CIWORRGRSA-N
XLogP5.81
TPSA139.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.86
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(2R,3S,4R,5R,6R)-6-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate with MolForge

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Related Compounds

tert-butyl N-[2-oxo-2-[[2-oxo-2-(phenylmethoxyamino)ethyl]amino]ethyl]carbamate
CID 10382434
[(3R,4S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 134883078
methyl 2-[(2S,3S,4R,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 11145593
tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate
CID 102331957
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoic acid
CID 10604949
N-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]acetamide
CID 90113504
tert-butyl N-[(1R)-1-[(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-oxoethyl]carbamate
CID 10929773
tert-butyl N-[[(2R,3R,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]carbamate
CID 156903269
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoate
CID 134839157
benzyl 3-[[2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 175453126
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pentanoic acid
CID 11104600
3-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3-oxopropanoic acid
CID 11444611

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R,3S,4R,5R,6R)-6-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate?
The IUPAC name of tert-butyl 2-[(2R,3S,4R,5R,6R)-6-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate (CID 102284391) is tert-butyl 2-[(2R,3S,4R,5R,6R)-6-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2R,3S,4R,5R,6R)-6-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2R,3S,4R,5R,6R)-6-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate is CC(C)(C)OC(=O)C[C@H]1O[C@H](CONC(=O)CNC(=O)OC(C)(C)C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl 2-[(2R,3S,4R,5R,6R)-6-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate?
The InChIKey is LXANUXLVWPTWKM-CIWORRGRSA-N. The full InChI is InChI=1S/C40H52N2O10/c1-39(2,3)51-34(44)22-31-35(46-24-28-16-10-7-11-17-28)37(48-26-30-20-14-9-15-21-30)36(47-25-29-18-12-8-13-19-29)32(50-31)27-49-42-33(43)23-41-38(45)52-40(4,5)6/h7-21,31-32,35-37H,22-27H2,1-6H3,(H,41,45)(H,42,43)/t31-,32-,35+,36-,37-/m1/s1.
What are the key properties of tert-butyl 2-[(2R,3S,4R,5R,6R)-6-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate?
tert-butyl 2-[(2R,3S,4R,5R,6R)-6-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate has a molecular weight of 720.86 g/mol, XLogP of 5.81, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R,3S,4R,5R,6R)-6-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate is sourced from PubChem (CID 102284391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).