2-(4-carboxyhexylamino)pentanedioic acid

C12H21NO6 — CID 160711240

IUPAC2-(4-carboxyhexylamino)pentanedioic acid
SMILESCCC(CCCNC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H21NO6/c1-2-8(11(16)17)4-3-7-13-9(12(18)19)5-6-10(14)15/h8-9,13H,2-7H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyRRWRGQLHCGOWEQ-UHFFFAOYSA-N
MW275.30 g/mol
LogP0.79
Rot. Bonds11

About 2-(4-carboxyhexylamino)pentanedioic acid

2-(4-carboxyhexylamino)pentanedioic acid (PubChem CID 160711240) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-(4-carboxyhexylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(4-carboxyhexylamino)pentanedioic acid
PubChem CID160711240
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name2-(4-carboxyhexylamino)pentanedioic acid
SMILESCCC(CCCNC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H21NO6/c1-2-8(11(16)17)4-3-7-13-9(12(18)19)5-6-10(14)15/h8-9,13H,2-7H2,1H3,(H,14,15)(H,16,17)(H,18,19)
InChIKeyRRWRGQLHCGOWEQ-UHFFFAOYSA-N
XLogP0.79
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
(2S)-2-(3-hydroxypropylamino)pentanedioic acid
CID 87223062
(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
CID 90970159
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967
2-[(4-hydroxy-5-oxohexyl)amino]pentanedioic acid
CID 175197750
potassium;hydride;(2R)-2-(tetradecylamino)pentanedioic acid
CID 174683925
(2S)-2-(3-fluoropropylamino)pentanedioic acid
CID 142782231
2-(3-fluoropropylamino)pentanedioic acid
CID 174597642
(2S)-2-[[(5S)-5-carboxy-5-(iodoamino)pentyl]amino]pentanedioic acid
CID 175804889
2-ethylhexadecanedioic acid
CID 88785674
2-[3-(1,2-dicarboxyethylamino)propyl]butanedioic acid;2-[3-(dicarboxymethylamino)propyl]propanedioic acid;2-[3-(1,3-dicarboxypropylamino)propyl]pentanedioic acid
CID 161469042

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxyhexylamino)pentanedioic acid?
The IUPAC name of 2-(4-carboxyhexylamino)pentanedioic acid (CID 160711240) is 2-(4-carboxyhexylamino)pentanedioic acid.
What is the SMILES notation for 2-(4-carboxyhexylamino)pentanedioic acid?
The canonical SMILES for 2-(4-carboxyhexylamino)pentanedioic acid is CCC(CCCNC(CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-(4-carboxyhexylamino)pentanedioic acid?
The InChIKey is RRWRGQLHCGOWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6/c1-2-8(11(16)17)4-3-7-13-9(12(18)19)5-6-10(14)15/h8-9,13H,2-7H2,1H3,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-(4-carboxyhexylamino)pentanedioic acid?
2-(4-carboxyhexylamino)pentanedioic acid has a molecular weight of 275.30 g/mol, XLogP of 0.79, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxyhexylamino)pentanedioic acid is sourced from PubChem (CID 160711240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).