[(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxybutanedioic acid

C16H32N4O8 — CID 88735096

IUPAC[(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxybutanedioic acid
SMILESNCCCC[C@H](N)C(=O)OC(=O)[C@@H](N)CCCCN.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C12H26N4O3.C4H6O5/c13-7-3-1-5-9(15)11(17)19-12(18)10(16)6-2-4-8-14;5-2(4(8)9)1-3(6)7/h9-10H,1-8,13-16H2;2,5H,1H2,(H,6,7)(H,8,9)/t9-,10-;/m0./s1
InChIKeyUDBXJXYRMABRRF-IYPAPVHQSA-N
MW408.45 g/mol
LogP-2.12
Rot. Bonds13

About [(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxybutanedioic acid

[(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxybutanedioic acid (PubChem CID 88735096) has the molecular formula C16H32N4O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is [(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxybutanedioic acid.

Molecular Properties

Compound Name[(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxybutanedioic acid
PubChem CID88735096
Molecular FormulaC16H32N4O8
Molecular Weight408.45 g/mol
Exact Mass408.22
IUPAC Name[(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxybutanedioic acid
SMILESNCCCC[C@H](N)C(=O)OC(=O)[C@@H](N)CCCCN.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C12H26N4O3.C4H6O5/c13-7-3-1-5-9(15)11(17)19-12(18)10(16)6-2-4-8-14;5-2(4(8)9)1-3(6)7/h9-10H,1-8,13-16H2;2,5H,1H2,(H,6,7)(H,8,9)/t9-,10-;/m0./s1
InChIKeyUDBXJXYRMABRRF-IYPAPVHQSA-N
XLogP-2.12
TPSA242.28 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 5-2.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-aminobutanedioic acid;(2R)-2,6-diaminohexanoic acid
CID 133109130
2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid)
CID 138592337
4-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxy-4-oxobutanoic acid
CID 142779903
[(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87671849
amino (2S)-2,6-diaminohexanoate
CID 18651785
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
6-amino-2-hydroxyhexanoic acid
CID 517029
disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride
CID 174505551
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxybutanedioic acid?
The IUPAC name of [(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxybutanedioic acid (CID 88735096) is [(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxybutanedioic acid.
What is the SMILES notation for [(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxybutanedioic acid?
The canonical SMILES for [(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxybutanedioic acid is NCCCC[C@H](N)C(=O)OC(=O)[C@@H](N)CCCCN.O=C(O)CC(O)C(=O)O.
What is the InChIKey of [(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxybutanedioic acid?
The InChIKey is UDBXJXYRMABRRF-IYPAPVHQSA-N. The full InChI is InChI=1S/C12H26N4O3.C4H6O5/c13-7-3-1-5-9(15)11(17)19-12(18)10(16)6-2-4-8-14;5-2(4(8)9)1-3(6)7/h9-10H,1-8,13-16H2;2,5H,1H2,(H,6,7)(H,8,9)/t9-,10-;/m0./s1.
What are the key properties of [(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxybutanedioic acid?
[(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxybutanedioic acid has a molecular weight of 408.45 g/mol, XLogP of -2.12, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,6-diaminohexanoyl] (2S)-2,6-diaminohexanoate;2-hydroxybutanedioic acid is sourced from PubChem (CID 88735096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).