2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid

C11H21NO9 — CID 21120733

IUPAC2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C11H21NO9/c13-4-7(15)10(19)9(18)6(14)3-12-5(11(20)21)1-2-8(16)17/h5-7,9-10,12-15,18-19H,1-4H2,(H,16,17)(H,20,21)/t5?,6-,7-,9-,10-/m1/s1
InChIKeyLOSIPCYWORXTAW-PFXJOHDVSA-N
MW311.29 g/mol
LogP-3.67
Rot. Bonds11

About 2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid

2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid (PubChem CID 21120733) has the molecular formula C11H21NO9 and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid
PubChem CID21120733
Molecular FormulaC11H21NO9
Molecular Weight311.29 g/mol
Exact Mass311.12
IUPAC Name2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C11H21NO9/c13-4-7(15)10(19)9(18)6(14)3-12-5(11(20)21)1-2-8(16)17/h5-7,9-10,12-15,18-19H,1-4H2,(H,16,17)(H,20,21)/t5?,6-,7-,9-,10-/m1/s1
InChIKeyLOSIPCYWORXTAW-PFXJOHDVSA-N
XLogP-3.67
TPSA187.78 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.29
LogP ≤ 5-3.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-(2,3,4,5-tetrahydroxypentylamino)pentanedioic acid
CID 54012869
(2S)-5-amino-5-oxo-2-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid
CID 102123541
3-hydroxy-2-(2,3,4,5,6-pentahydroxyhexylamino)propanoic acid
CID 21427717
(2S)-4-amino-4-oxo-2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]butanoic acid
CID 102123543
4,5,6,7,8-pentahydroxyoctanoic acid
CID 87558664
(2S)-2-[[(2S)-2-(2-aminoethylamino)-2-carboxyethyl]amino]pentanedioic acid
CID 129095324
azane;2-(carboxymethylamino)pentanedioic acid;iron
CID 174849848
(2S)-2-[[(1R,2S)-1-hydroxy-2-methyl-5-oxo-5-[[(2R,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl]amino]pentyl]amino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoic acid
CID 91597502
(2S)-2-(3-hydroxypropylamino)pentanedioic acid
CID 87223062
(2S)-2-(2,2-dihydroxyethylamino)-3-hydroxypropanoic acid
CID 141052833
butanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 122613100
(4S)-4-acetamido-5-[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]-5-oxopentanoic acid
CID 139983243

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid?
The IUPAC name of 2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid (CID 21120733) is 2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid is O=C(O)CCC(NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O.
What is the InChIKey of 2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid?
The InChIKey is LOSIPCYWORXTAW-PFXJOHDVSA-N. The full InChI is InChI=1S/C11H21NO9/c13-4-7(15)10(19)9(18)6(14)3-12-5(11(20)21)1-2-8(16)17/h5-7,9-10,12-15,18-19H,1-4H2,(H,16,17)(H,20,21)/t5?,6-,7-,9-,10-/m1/s1.
What are the key properties of 2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid?
2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid has a molecular weight of 311.29 g/mol, XLogP of -3.67, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanedioic acid is sourced from PubChem (CID 21120733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).