(2S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pentanedioic acid

C10H17NO8 — CID 42598110

IUPAC(2S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](N[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C10H17NO8/c12-3-5-7(15)8(16)9(19-5)11-4(10(17)18)1-2-6(13)14/h4-5,7-9,11-12,15-16H,1-3H2,(H,13,14)(H,17,18)/t4-,5-,7-,8+,9+/m0/s1
InChIKeyXCDQAWPLMZTCIK-MAWSXKQUSA-N
MW279.25 g/mol
LogP-2.67
Rot. Bonds7

About (2S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pentanedioic acid

(2S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pentanedioic acid (PubChem CID 42598110) has the molecular formula C10H17NO8 and a molecular weight of 279.25 g/mol. Its IUPAC name is (2S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pentanedioic acid
PubChem CID42598110
Molecular FormulaC10H17NO8
Molecular Weight279.25 g/mol
Exact Mass279.10
IUPAC Name(2S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pentanedioic acid
SMILESO=C(O)CC[C@H](N[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C10H17NO8/c12-3-5-7(15)8(16)9(19-5)11-4(10(17)18)1-2-6(13)14/h4-5,7-9,11-12,15-16H,1-3H2,(H,13,14)(H,17,18)/t4-,5-,7-,8+,9+/m0/s1
InChIKeyXCDQAWPLMZTCIK-MAWSXKQUSA-N
XLogP-2.67
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.25
LogP ≤ 5-2.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]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-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]butanedioic acid
CID 42597871
2-[[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]pentanedioic acid
CID 175402972
(2S)-5-(diaminomethylideneamino)-2-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid
CID 54463480
9-[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]octadecanoic acid
CID 54413416
(2S)-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]pentanedioic acid
CID 101039149
(2R)-3-sulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]propanamide
CID 175726634
(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
(2S)-2-[[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]amino]-4-methylsulfanylbutanoic acid
CID 139920710
5-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanoic acid
CID 11716276
(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
6-oxo-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]hexanoic acid
CID 69245387

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pentanedioic acid (CID 42598110) is (2S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pentanedioic acid is O=C(O)CC[C@H](N[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pentanedioic acid?
The InChIKey is XCDQAWPLMZTCIK-MAWSXKQUSA-N. The full InChI is InChI=1S/C10H17NO8/c12-3-5-7(15)8(16)9(19-5)11-4(10(17)18)1-2-6(13)14/h4-5,7-9,11-12,15-16H,1-3H2,(H,13,14)(H,17,18)/t4-,5-,7-,8+,9+/m0/s1.
What are the key properties of (2S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pentanedioic acid?
(2S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pentanedioic acid has a molecular weight of 279.25 g/mol, XLogP of -2.67, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pentanedioic acid is sourced from PubChem (CID 42598110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).