(2S)-2-[[2,2-difluoro-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanedioic acid

C13H19F2NO10 — CID 46881484

IUPAC(2S)-2-[[2,2-difluoro-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)C(F)(F)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C13H19F2NO10/c14-13(15,10-9(22)8(21)7(20)5(3-17)26-10)12(25)16-4(11(23)24)1-2-6(18)19/h4-5,7-10,17,20-22H,1-3H2,(H,16,25)(H,18,19)(H,23,24)/t4-,5+,7+,8-,9-,10-/m0/s1
InChIKeyJFSFGSLQUPPTQC-FQXPNUMPSA-N
MW387.29 g/mol
LogP-3.10
Rot. Bonds8

About (2S)-2-[[2,2-difluoro-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanedioic acid

(2S)-2-[[2,2-difluoro-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanedioic acid (PubChem CID 46881484) has the molecular formula C13H19F2NO10 and a molecular weight of 387.29 g/mol. Its IUPAC name is (2S)-2-[[2,2-difluoro-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2,2-difluoro-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanedioic acid
PubChem CID46881484
Molecular FormulaC13H19F2NO10
Molecular Weight387.29 g/mol
Exact Mass387.10
IUPAC Name(2S)-2-[[2,2-difluoro-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)C(F)(F)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C13H19F2NO10/c14-13(15,10-9(22)8(21)7(20)5(3-17)26-10)12(25)16-4(11(23)24)1-2-6(18)19/h4-5,7-10,17,20-22H,1-3H2,(H,16,25)(H,18,19)(H,23,24)/t4-,5+,7+,8-,9-,10-/m0/s1
InChIKeyJFSFGSLQUPPTQC-FQXPNUMPSA-N
XLogP-3.10
TPSA193.85 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.29
LogP ≤ 5-3.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[2,2-difluoro-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanedioic acid
CID 46881518
(2S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pentanedioic acid
CID 42598110
(2S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]butanedioic acid
CID 42597871
(2S)-2-[[(2S)-2-[[2-(chloroamino)-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid
CID 162563907
(2S)-2-[[(2S)-2-[[4-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]octanoyl]amino]pentanedioic acid
CID 102597952
(2S)-2-[[(2S)-2-[[2-amino-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid;hydrochloride
CID 57411659
(2R)-2-[[(2S)-2-[[(2R)-2-[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid
CID 10962454
(2S)-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]pentanedioic acid
CID 101039149
2-(dodecanoylamino)-5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid
CID 102207332
disodium;N'-[(2R)-1-[[(1S)-1,3-dicarboxypropyl]amino]-1-oxodecan-2-yl]-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanediimidate
CID 102597953
2-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]pentanedioic acid
CID 175402972
(2R)-2-acetamidopentanedioic acid
CID 161394708

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,2-difluoro-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[2,2-difluoro-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanedioic acid (CID 46881484) is (2S)-2-[[2,2-difluoro-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[2,2-difluoro-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[2,2-difluoro-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)C(F)(F)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O.
What is the InChIKey of (2S)-2-[[2,2-difluoro-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanedioic acid?
The InChIKey is JFSFGSLQUPPTQC-FQXPNUMPSA-N. The full InChI is InChI=1S/C13H19F2NO10/c14-13(15,10-9(22)8(21)7(20)5(3-17)26-10)12(25)16-4(11(23)24)1-2-6(18)19/h4-5,7-10,17,20-22H,1-3H2,(H,16,25)(H,18,19)(H,23,24)/t4-,5+,7+,8-,9-,10-/m0/s1.
What are the key properties of (2S)-2-[[2,2-difluoro-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanedioic acid?
(2S)-2-[[2,2-difluoro-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanedioic acid has a molecular weight of 387.29 g/mol, XLogP of -3.10, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,2-difluoro-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 46881484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).