tert-butyl (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]propanoate

C37H46N2O15 — CID 10930701

IUPACtert-butyl (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]propanoate
SMILESCC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)OCc2ccc(OC(=O)Cc3ccccc3)cc2)C(=O)OC(C)(C)C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C37H46N2O15/c1-21(40)38-31-33(51-24(4)43)32(50-23(3)42)29(20-47-22(2)41)53-35(31)48-19-28(34(45)54-37(5,6)7)39-36(46)49-18-26-13-15-27(16-14-26)52-30(44)17-25-11-9-8-10-12-25/h8-16,28-29,31-33,35H,17-20H2,1-7H3,(H,38,40)(H,39,46)/t28-,29+,31+,32+,33+,35+/m0/s1
InChIKeyDDGNJNVZUXPONX-XEGYLODJSA-N
MW758.77 g/mol
LogP2.44
Rot. Bonds15

About tert-butyl (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]propanoate

tert-butyl (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]propanoate (PubChem CID 10930701) has the molecular formula C37H46N2O15 and a molecular weight of 758.77 g/mol. Its IUPAC name is tert-butyl (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]propanoate
PubChem CID10930701
Molecular FormulaC37H46N2O15
Molecular Weight758.77 g/mol
Exact Mass758.29
IUPAC Nametert-butyl (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]propanoate
SMILESCC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)OCc2ccc(OC(=O)Cc3ccccc3)cc2)C(=O)OC(C)(C)C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C37H46N2O15/c1-21(40)38-31-33(51-24(4)43)32(50-23(3)42)29(20-47-22(2)41)53-35(31)48-19-28(34(45)54-37(5,6)7)39-36(46)49-18-26-13-15-27(16-14-26)52-30(44)17-25-11-9-8-10-12-25/h8-16,28-29,31-33,35H,17-20H2,1-7H3,(H,38,40)(H,39,46)/t28-,29+,31+,32+,33+,35+/m0/s1
InChIKeyDDGNJNVZUXPONX-XEGYLODJSA-N
XLogP2.44
TPSA217.39 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.77
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]propanoate with MolForge

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Related Compounds

benzyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetate
CID 70377649
tert-butyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2S,3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11457430
methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[(3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
CID 101094694
(2S)-1-[(2S)-1-[(2S,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 10843438
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 167207931
(2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 11028939
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 46837292
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 2747766
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 125125539
benzyl 3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[3-hydroxy-2-(2-pyridin-4-ylethoxycarbonylamino)propanoyl]amino]propanoate
CID 14628516
benzyl (2S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate
CID 15010876

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]propanoate (CID 10930701) is tert-butyl (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]propanoate is CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)OCc2ccc(OC(=O)Cc3ccccc3)cc2)C(=O)OC(C)(C)C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of tert-butyl (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]propanoate?
The InChIKey is DDGNJNVZUXPONX-XEGYLODJSA-N. The full InChI is InChI=1S/C37H46N2O15/c1-21(40)38-31-33(51-24(4)43)32(50-23(3)42)29(20-47-22(2)41)53-35(31)48-19-28(34(45)54-37(5,6)7)39-36(46)49-18-26-13-15-27(16-14-26)52-30(44)17-25-11-9-8-10-12-25/h8-16,28-29,31-33,35H,17-20H2,1-7H3,(H,38,40)(H,39,46)/t28-,29+,31+,32+,33+,35+/m0/s1.
What are the key properties of tert-butyl (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]propanoate?
tert-butyl (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]propanoate has a molecular weight of 758.77 g/mol, XLogP of 2.44, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]propanoate is sourced from PubChem (CID 10930701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).