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

C11H19NO9 — CID 101039149

IUPAC(2S)-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C11H19NO9/c13-3-6-8(16)9(17)11(20,21-6)4-12-5(10(18)19)1-2-7(14)15/h5-6,8-9,12-13,16-17,20H,1-4H2,(H,14,15)(H,18,19)/t5-,6+,8+,9-,11?/m0/s1
InChIKeyXZUZOFFERXGOPA-NNBAOJFJSA-N
MW309.27 g/mol
LogP-3.30
Rot. Bonds8

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

(2S)-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]pentanedioic acid (PubChem CID 101039149) has the molecular formula C11H19NO9 and a molecular weight of 309.27 g/mol. Its IUPAC name is (2S)-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]pentanedioic acid
PubChem CID101039149
Molecular FormulaC11H19NO9
Molecular Weight309.27 g/mol
Exact Mass309.11
IUPAC Name(2S)-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C11H19NO9/c13-3-6-8(16)9(17)11(20,21-6)4-12-5(10(18)19)1-2-7(14)15/h5-6,8-9,12-13,16-17,20H,1-4H2,(H,14,15)(H,18,19)/t5-,6+,8+,9-,11?/m0/s1
InChIKeyXZUZOFFERXGOPA-NNBAOJFJSA-N
XLogP-3.30
TPSA176.78 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.27
LogP ≤ 5-3.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]pentanedioic acid with MolForge

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Related Compounds

(2S)-3-hydroxy-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]butanoic acid
CID 131752246
(2S)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]pentanedioic acid
CID 42598110
(2S)-2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]pentanedioic acid
CID 46881518
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 174522323
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;cyclohexane-1,2,3,4,5,6-hexol
CID 67600990
(4R,5S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 46782101
(2S,3S,4S,5S,6S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71720259
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 70436487
(3S,4R,5S)-2-benzyl-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 142629851
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70152733
(2S)-6-amino-2-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylamino]hexanoic acid;dihydrochloride
CID 171705534
6-amino-2-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]amino]hexanoic acid
CID 146158058

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]pentanedioic acid (CID 101039149) is (2S)-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]pentanedioic acid is O=C(O)CC[C@H](NCC1(O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]pentanedioic acid?
The InChIKey is XZUZOFFERXGOPA-NNBAOJFJSA-N. The full InChI is InChI=1S/C11H19NO9/c13-3-6-8(16)9(17)11(20,21-6)4-12-5(10(18)19)1-2-7(14)15/h5-6,8-9,12-13,16-17,20H,1-4H2,(H,14,15)(H,18,19)/t5-,6+,8+,9-,11?/m0/s1.
What are the key properties of (2S)-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]pentanedioic acid?
(2S)-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]pentanedioic acid has a molecular weight of 309.27 g/mol, XLogP of -3.30, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methylamino]pentanedioic acid is sourced from PubChem (CID 101039149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).