(2S,3S,4R,5R)-2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,5,6-pentahydroxyhexanoic acid

C21H23NO9 — CID 140635553

IUPAC(2S,3S,4R,5R)-2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,5,6-pentahydroxyhexanoic acid
SMILESN[C@@](O)(C(=O)O)[C@](O)(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](O)[C@H](O)CO
InChIInChI=1S/C21H23NO9/c22-21(30,18(26)27)20(29,17(25)16(24)9-23)19(28)31-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-17,23-25,29-30H,9-10,22H2,(H,26,27)/t16-,17-,20-,21-/m1/s1
InChIKeyMGJZFMNHZVYIJH-DEPWHIHDSA-N
MW433.41 g/mol
LogP-1.48
Rot. Bonds8

About (2S,3S,4R,5R)-2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,5,6-pentahydroxyhexanoic acid

(2S,3S,4R,5R)-2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,5,6-pentahydroxyhexanoic acid (PubChem CID 140635553) has the molecular formula C21H23NO9 and a molecular weight of 433.41 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,5,6-pentahydroxyhexanoic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,5,6-pentahydroxyhexanoic acid
PubChem CID140635553
Molecular FormulaC21H23NO9
Molecular Weight433.41 g/mol
Exact Mass433.14
IUPAC Name(2S,3S,4R,5R)-2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,5,6-pentahydroxyhexanoic acid
SMILESN[C@@](O)(C(=O)O)[C@](O)(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](O)[C@H](O)CO
InChIInChI=1S/C21H23NO9/c22-21(30,18(26)27)20(29,17(25)16(24)9-23)19(28)31-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-17,23-25,29-30H,9-10,22H2,(H,26,27)/t16-,17-,20-,21-/m1/s1
InChIKeyMGJZFMNHZVYIJH-DEPWHIHDSA-N
XLogP-1.48
TPSA190.77 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.41
LogP ≤ 5-1.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl (2R,3S,4R,5R)-2-carbamoyl-2,3,4,5,6-pentahydroxyhexanoate
CID 139904574
(2S)-2-(aminomethyl)-3-(9H-fluoren-9-ylmethoxy)-2-hydroxy-3-oxopropanoic acid
CID 178186306
9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
(2S)-2-amino-3-(9H-fluoren-9-ylmethoxy)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-oxopropanoic acid
CID 57237348
3-amino-4-(9H-fluoren-9-ylmethoxy)-4-oxo-3-phenylbutanoic acid
CID 53394998
9H-fluoren-9-ylmethyl (2S)-2-amino-2-(hydroxymethyl)-3-methylbutanoate
CID 175476365
(2S,3S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3-methoxybutanoic acid
CID 56923842
2-amino-4-ethylsulfanyl-2-(9H-fluoren-9-ylmethoxycarbonyl)butanoic acid
CID 56923935
2,2-diamino-4-(9H-fluoren-9-ylmethoxy)-3-methyl-4-oxobutanoic acid
CID 69036626
(2S,5R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,4,5,6-tetrahydroxyhexanoic acid
CID 121402913
(2S)-2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 56980534
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,5,6-pentahydroxyhexanoic acid?
The IUPAC name of (2S,3S,4R,5R)-2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,5,6-pentahydroxyhexanoic acid (CID 140635553) is (2S,3S,4R,5R)-2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,5,6-pentahydroxyhexanoic acid.
What is the SMILES notation for (2S,3S,4R,5R)-2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,5,6-pentahydroxyhexanoic acid?
The canonical SMILES for (2S,3S,4R,5R)-2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,5,6-pentahydroxyhexanoic acid is N[C@@](O)(C(=O)O)[C@](O)(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3S,4R,5R)-2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,5,6-pentahydroxyhexanoic acid?
The InChIKey is MGJZFMNHZVYIJH-DEPWHIHDSA-N. The full InChI is InChI=1S/C21H23NO9/c22-21(30,18(26)27)20(29,17(25)16(24)9-23)19(28)31-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-17,23-25,29-30H,9-10,22H2,(H,26,27)/t16-,17-,20-,21-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,5,6-pentahydroxyhexanoic acid?
(2S,3S,4R,5R)-2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,5,6-pentahydroxyhexanoic acid has a molecular weight of 433.41 g/mol, XLogP of -1.48, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-amino-3-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,4,5,6-pentahydroxyhexanoic acid is sourced from PubChem (CID 140635553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).