2-[(4-hydroxy-5-oxohexyl)amino]pentanedioic acid

C11H19NO6 — CID 175197750

IUPAC2-[(4-hydroxy-5-oxohexyl)amino]pentanedioic acid
SMILESCC(=O)C(O)CCCNC(CCC(=O)O)C(=O)O
InChIInChI=1S/C11H19NO6/c1-7(13)9(14)3-2-6-12-8(11(17)18)4-5-10(15)16/h8-9,12,14H,2-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyQEASEWWRBJCZOC-UHFFFAOYSA-N
MW261.27 g/mol
LogP-0.38
Rot. Bonds10

About 2-[(4-hydroxy-5-oxohexyl)amino]pentanedioic acid

2-[(4-hydroxy-5-oxohexyl)amino]pentanedioic acid (PubChem CID 175197750) has the molecular formula C11H19NO6 and a molecular weight of 261.27 g/mol. Its IUPAC name is 2-[(4-hydroxy-5-oxohexyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-5-oxohexyl)amino]pentanedioic acid
PubChem CID175197750
Molecular FormulaC11H19NO6
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name2-[(4-hydroxy-5-oxohexyl)amino]pentanedioic acid
SMILESCC(=O)C(O)CCCNC(CCC(=O)O)C(=O)O
InChIInChI=1S/C11H19NO6/c1-7(13)9(14)3-2-6-12-8(11(17)18)4-5-10(15)16/h8-9,12,14H,2-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyQEASEWWRBJCZOC-UHFFFAOYSA-N
XLogP-0.38
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
CID 90970159
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
(2S)-2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]pentanedioic acid
CID 175804889
(2S)-2-(3-hydroxypropylamino)pentanedioic acid
CID 87223062
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967
2-(4-carboxyhexylamino)pentanedioic acid
CID 160711240
potassium;hydride;(2R)-2-(tetradecylamino)pentanedioic acid
CID 174683925
(2S)-2-(3-fluoropropylamino)pentanedioic acid
CID 142782231
2-(3-fluoropropylamino)pentanedioic acid
CID 174597642
2-[(5-amino-5-carboxypentyl)amino]pentanedioic acid;2-(methylamino)acetic acid
CID 155315135
N-hexyl-N-pentylhexan-1-amine;2-(octadecylamino)pentanedioic acid
CID 175330066

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-5-oxohexyl)amino]pentanedioic acid?
The IUPAC name of 2-[(4-hydroxy-5-oxohexyl)amino]pentanedioic acid (CID 175197750) is 2-[(4-hydroxy-5-oxohexyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(4-hydroxy-5-oxohexyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(4-hydroxy-5-oxohexyl)amino]pentanedioic acid is CC(=O)C(O)CCCNC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(4-hydroxy-5-oxohexyl)amino]pentanedioic acid?
The InChIKey is QEASEWWRBJCZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6/c1-7(13)9(14)3-2-6-12-8(11(17)18)4-5-10(15)16/h8-9,12,14H,2-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(4-hydroxy-5-oxohexyl)amino]pentanedioic acid?
2-[(4-hydroxy-5-oxohexyl)amino]pentanedioic acid has a molecular weight of 261.27 g/mol, XLogP of -0.38, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-5-oxohexyl)amino]pentanedioic acid is sourced from PubChem (CID 175197750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).