methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylate

C27H30F2N2O9 — CID 118736945

IUPACmethyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylate
SMILESCOC(=O)[C@]1(F)O[C@@H]([C@H](O)[C@H](O)COC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](NC(C)=O)[C@@H](N)[C@H]1F
InChIInChI=1S/C27H30F2N2O9/c1-13(32)31-21-20(30)24(28)27(29,25(35)37-2)40-23(21)22(34)19(33)12-39-26(36)38-11-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-24,33-34H,11-12,30H2,1-2H3,(H,31,32)/t19-,20-,21-,22-,23-,24-,27-/m1/s1
InChIKeyORVUFHRGWLNGLR-OFXYDROCSA-N
MW564.54 g/mol
LogP1.08
Rot. Bonds8

About methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylate

methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylate (PubChem CID 118736945) has the molecular formula C27H30F2N2O9 and a molecular weight of 564.54 g/mol. Its IUPAC name is methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylate
PubChem CID118736945
Molecular FormulaC27H30F2N2O9
Molecular Weight564.54 g/mol
Exact Mass564.19
IUPAC Namemethyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylate
SMILESCOC(=O)[C@]1(F)O[C@@H]([C@H](O)[C@H](O)COC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](NC(C)=O)[C@@H](N)[C@H]1F
InChIInChI=1S/C27H30F2N2O9/c1-13(32)31-21-20(30)24(28)27(29,25(35)37-2)40-23(21)22(34)19(33)12-39-26(36)38-11-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-24,33-34H,11-12,30H2,1-2H3,(H,31,32)/t19-,20-,21-,22-,23-,24-,27-/m1/s1
InChIKeyORVUFHRGWLNGLR-OFXYDROCSA-N
XLogP1.08
TPSA166.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.54
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-1,2-dihydroxy-3-methoxycarbonyloxypropyl]-2,3-difluorooxane-2-carboxylate
CID 118736942
methyl (2R,3S,4S,5R,6R)-5-acetamido-3-bromo-4-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 177495532
methyl (2R)-5-acetamido-4-(ethylamino)-2,3-difluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 134299910
9H-fluoren-9-ylmethyl carbonofluoridate
CID 10131014
5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 75576308
9H-fluoren-9-ylmethyl N-(1-amino-1-oxopropan-2-yl)carbamate
CID 22905931
4-(9H-fluoren-9-ylmethoxycarbonyloxy)but-2-enyl 9H-fluoren-9-ylmethyl carbonate
CID 6612799
9H-fluoren-9-ylmethyl 2-hydroxyethyl carbonate
CID 174872937
butyl 9H-fluoren-9-ylmethyl carbonate
CID 114289496
(4,6-dimethoxy-1,3,5-triazin-2-yl) 9H-fluoren-9-ylmethyl carbonate
CID 11494624
(4-acetylphenyl) 9H-fluoren-9-ylmethyl carbonate
CID 89246029
CID 101120722
CID 101120722

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylate?
The IUPAC name of methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylate (CID 118736945) is methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylate?
The canonical SMILES for methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylate is COC(=O)[C@]1(F)O[C@@H]([C@H](O)[C@H](O)COC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](NC(C)=O)[C@@H](N)[C@H]1F.
What is the InChIKey of methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylate?
The InChIKey is ORVUFHRGWLNGLR-OFXYDROCSA-N. The full InChI is InChI=1S/C27H30F2N2O9/c1-13(32)31-21-20(30)24(28)27(29,25(35)37-2)40-23(21)22(34)19(33)12-39-26(36)38-11-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,18-24,33-34H,11-12,30H2,1-2H3,(H,31,32)/t19-,20-,21-,22-,23-,24-,27-/m1/s1.
What are the key properties of methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylate?
methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylate has a molecular weight of 564.54 g/mol, XLogP of 1.08, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-3-(9H-fluoren-9-ylmethoxycarbonyloxy)-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylate is sourced from PubChem (CID 118736945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).