9H-fluoren-9-ylmethyl N-[(2R)-3-(acetamidomethylsulfanyl)-1-oxo-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate

C27H33N3O9S — CID 15386175

About 9H-fluoren-9-ylmethyl N-[(2R)-3-(acetamidomethylsulfanyl)-1-oxo-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2R)-3-(acetamidomethylsulfanyl)-1-oxo-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate (PubChem CID 15386175) has the molecular formula C27H33N3O9S and a molecular weight of 575.64 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2R)-3-(acetamidomethylsulfanyl)-1-oxo-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(2R)-3-(acetamidomethylsulfanyl)-1-oxo-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate
• PubChem CID: 15386175
• Molecular Formula: C27H33N3O9S
• Molecular Weight: 575.64 g/mol
• Exact Mass: 575.19
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(2R)-3-(acetamidomethylsulfanyl)-1-oxo-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate
• SMILES: CC(=O)NCSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C27H33N3O9S/c1-14(32)28-13-40-12-20(25(35)30-22-24(34)23(33)21(10-31)39-26(22)36)29-27(37)38-11-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,19-24,26,31,33-34,36H,10-13H2,1H3,(H,28,32)(H,29,37)(H,30,35)/t20-,21+,22+,23+,24+,26?/m0/s1
• InChIKey: RYNDGGQDIOKTQG-MVWXVPEESA-N
• XLogP: -0.36
• TPSA: 186.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.64
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-3-(acetamidomethylsulfanyl)-1-oxo-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2R)-3-(acetamidomethylsulfanyl)-1-oxo-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate (CID 15386175) is 9H-fluoren-9-ylmethyl N-[(2R)-3-(acetamidomethylsulfanyl)-1-oxo-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2R)-3-(acetamidomethylsulfanyl)-1-oxo-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2R)-3-(acetamidomethylsulfanyl)-1-oxo-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate is CC(=O)NCSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2R)-3-(acetamidomethylsulfanyl)-1-oxo-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate?

The InChIKey is RYNDGGQDIOKTQG-MVWXVPEESA-N. The full InChI is InChI=1S/C27H33N3O9S/c1-14(32)28-13-40-12-20(25(35)30-22-24(34)23(33)21(10-31)39-26(22)36)29-27(37)38-11-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,19-24,26,31,33-34,36H,10-13H2,1H3,(H,28,32)(H,29,37)(H,30,35)/t20-,21+,22+,23+,24+,26?/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(2R)-3-(acetamidomethylsulfanyl)-1-oxo-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[(2R)-3-(acetamidomethylsulfanyl)-1-oxo-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate has a molecular weight of 575.64 g/mol, XLogP of -0.36, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(2R)-3-(acetamidomethylsulfanyl)-1-oxo-1-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 15386175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).