(2S,5R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,4,5,6-tetrahydroxyhexanoic acid

C21H23NO8 — CID 121402913

IUPAC(2S,5R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,4,5,6-tetrahydroxyhexanoic acid
SMILESO=C(N[C@H](C(=O)O)C(O)C(O)[C@H](O)CO)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H23NO8/c23-9-16(24)18(25)19(26)17(20(27)28)22-21(29)30-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-19,23-26H,9-10H2,(H,22,29)(H,27,28)/t16-,17+,18?,19?/m1/s1
InChIKeyBOWOLJPKOVEYLZ-SMVLHYPJSA-N
MW417.41 g/mol
LogP0.05
Rot. Bonds8

About (2S,5R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,4,5,6-tetrahydroxyhexanoic acid

(2S,5R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,4,5,6-tetrahydroxyhexanoic acid (PubChem CID 121402913) has the molecular formula C21H23NO8 and a molecular weight of 417.41 g/mol. Its IUPAC name is (2S,5R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,4,5,6-tetrahydroxyhexanoic acid.

Molecular Properties

Compound Name(2S,5R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,4,5,6-tetrahydroxyhexanoic acid
PubChem CID121402913
Molecular FormulaC21H23NO8
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Name(2S,5R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,4,5,6-tetrahydroxyhexanoic acid
SMILESO=C(N[C@H](C(=O)O)C(O)C(O)[C@H](O)CO)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C21H23NO8/c23-9-16(24)18(25)19(26)17(20(27)28)22-21(29)30-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-19,23-26H,9-10H2,(H,22,29)(H,27,28)/t16-,17+,18?,19?/m1/s1
InChIKeyBOWOLJPKOVEYLZ-SMVLHYPJSA-N
XLogP0.05
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.41
LogP ≤ 50.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S,5R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,4,5,6-tetrahydroxyhexanoic acid with MolForge

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Related Compounds

(2R,3S)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid
CID 177277763
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxybutanoic acid
CID 6992534
2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-methylbutanoic acid
CID 138112851
3-ethyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 75110601
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxypropanoic acid;hydrate
CID 70700086
(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenyl-3-sulfanylpropanoic acid
CID 135021468
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanedioic acid
CID 69296136
(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-methoxyphenyl)butanoic acid
CID 175653890
9H-fluoren-9-ylmethyl N-[(2S)-1-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-1-oxopropan-2-yl]carbamate
CID 11016417
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
(2S,3S)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxopentanoic acid
CID 102324396

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,4,5,6-tetrahydroxyhexanoic acid?
The IUPAC name of (2S,5R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,4,5,6-tetrahydroxyhexanoic acid (CID 121402913) is (2S,5R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,4,5,6-tetrahydroxyhexanoic acid.
What is the SMILES notation for (2S,5R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,4,5,6-tetrahydroxyhexanoic acid?
The canonical SMILES for (2S,5R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,4,5,6-tetrahydroxyhexanoic acid is O=C(N[C@H](C(=O)O)C(O)C(O)[C@H](O)CO)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S,5R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,4,5,6-tetrahydroxyhexanoic acid?
The InChIKey is BOWOLJPKOVEYLZ-SMVLHYPJSA-N. The full InChI is InChI=1S/C21H23NO8/c23-9-16(24)18(25)19(26)17(20(27)28)22-21(29)30-10-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15/h1-8,15-19,23-26H,9-10H2,(H,22,29)(H,27,28)/t16-,17+,18?,19?/m1/s1.
What are the key properties of (2S,5R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,4,5,6-tetrahydroxyhexanoic acid?
(2S,5R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,4,5,6-tetrahydroxyhexanoic acid has a molecular weight of 417.41 g/mol, XLogP of 0.05, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,4,5,6-tetrahydroxyhexanoic acid is sourced from PubChem (CID 121402913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).