methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-5-(hydroxymethyl)phenoxy]oxane-2-carboxylate

C38H40N2O14 — CID 155012685

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-5-(hydroxymethyl)phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2cc(CO)ccc2NC(=O)C(C)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C38H40N2O14/c1-19(39-38(47)49-18-28-26-12-8-6-10-24(26)25-11-7-9-13-27(25)28)35(45)40-29-15-14-23(17-41)16-30(29)53-37-34(52-22(4)44)32(51-21(3)43)31(50-20(2)42)33(54-37)36(46)48-5/h6-16,19,28,31-34,37,41H,17-18H2,1-5H3,(H,39,47)(H,40,45)/t19?,31-,32-,33-,34+,37+/m0/s1
InChIKeyZDKSFHDBFJVAPE-QPDWIMMLSA-N
MW748.74 g/mol
LogP3.12
Rot. Bonds12

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-5-(hydroxymethyl)phenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-5-(hydroxymethyl)phenoxy]oxane-2-carboxylate (PubChem CID 155012685) has the molecular formula C38H40N2O14 and a molecular weight of 748.74 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-5-(hydroxymethyl)phenoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-5-(hydroxymethyl)phenoxy]oxane-2-carboxylate
PubChem CID155012685
Molecular FormulaC38H40N2O14
Molecular Weight748.74 g/mol
Exact Mass748.25
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-5-(hydroxymethyl)phenoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2cc(CO)ccc2NC(=O)C(C)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C38H40N2O14/c1-19(39-38(47)49-18-28-26-12-8-6-10-24(26)25-11-7-9-13-27(25)28)35(45)40-29-15-14-23(17-41)16-30(29)53-37-34(52-22(4)44)32(51-21(3)43)31(50-20(2)42)33(54-37)36(46)48-5/h6-16,19,28,31-34,37,41H,17-18H2,1-5H3,(H,39,47)(H,40,45)/t19?,31-,32-,33-,34+,37+/m0/s1
InChIKeyZDKSFHDBFJVAPE-QPDWIMMLSA-N
XLogP3.12
TPSA211.32 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.74
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-5-(hydroxymethyl)phenoxy]oxane-2-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl N-[(2R)-1-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 170905620
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]-2-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 121396580
[3-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(2S,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxyphenyl]methyl 2-hydroxypyrrolidine-1-carboxylate
CID 118191071
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyloxymethyl]-2-nitrophenoxy]oxane-2-carboxylate
CID 11061121
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxane-2-carboxylate
CID 15840209
methyl (2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 129079935
methyl 3,4,5-triacetyloxy-6-[2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-4-[(4-nitrophenoxy)carbonyloxymethyl]phenoxy]oxane-2-carboxylate
CID 72569808
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[[(2S)-2-aminopropanoyl]amino]-5-[[(1S)-1-(hydroxymethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl]oxymethyl]phenoxy]oxane-2-carboxylate
CID 154661155
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoate
CID 101340726
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 91007811
methyl (2S,3S,5R,6S)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate
CID 164815570
9H-fluoren-9-ylmethyl N-[(2S)-1-(3,5-dimethylanilino)-1-oxopropan-2-yl]carbamate
CID 14440764

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-5-(hydroxymethyl)phenoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-5-(hydroxymethyl)phenoxy]oxane-2-carboxylate (CID 155012685) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-5-(hydroxymethyl)phenoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-5-(hydroxymethyl)phenoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-5-(hydroxymethyl)phenoxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2cc(CO)ccc2NC(=O)C(C)NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-5-(hydroxymethyl)phenoxy]oxane-2-carboxylate?
The InChIKey is ZDKSFHDBFJVAPE-QPDWIMMLSA-N. The full InChI is InChI=1S/C38H40N2O14/c1-19(39-38(47)49-18-28-26-12-8-6-10-24(26)25-11-7-9-13-27(25)28)35(45)40-29-15-14-23(17-41)16-30(29)53-37-34(52-22(4)44)32(51-21(3)43)31(50-20(2)42)33(54-37)36(46)48-5/h6-16,19,28,31-34,37,41H,17-18H2,1-5H3,(H,39,47)(H,40,45)/t19?,31-,32-,33-,34+,37+/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-5-(hydroxymethyl)phenoxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-5-(hydroxymethyl)phenoxy]oxane-2-carboxylate has a molecular weight of 748.74 g/mol, XLogP of 3.12, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-5-(hydroxymethyl)phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 155012685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).