2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid)

C16H35N5O8 — CID 138592337

IUPAC2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid)
SMILESNC(CC(=O)O)C(=O)O.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/2C6H14N2O2.C4H7NO4/c2*7-4-2-1-3-5(8)6(9)10;5-2(4(8)9)1-3(6)7/h2*5H,1-4,7-8H2,(H,9,10);2H,1,5H2,(H,6,7)(H,8,9)
InChIKeyVJEARRUOJRALFA-UHFFFAOYSA-N
MW425.48 g/mol
LogP-2.07
Rot. Bonds13

About 2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid)

2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid) (PubChem CID 138592337) has the molecular formula C16H35N5O8 and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid).

Molecular Properties

Compound Name2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid)
PubChem CID138592337
Molecular FormulaC16H35N5O8
Molecular Weight425.48 g/mol
Exact Mass425.25
IUPAC Name2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid)
SMILESNC(CC(=O)O)C(=O)O.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/2C6H14N2O2.C4H7NO4/c2*7-4-2-1-3-5(8)6(9)10;5-2(4(8)9)1-3(6)7/h2*5H,1-4,7-8H2,(H,9,10);2H,1,5H2,(H,6,7)(H,8,9)
InChIKeyVJEARRUOJRALFA-UHFFFAOYSA-N
XLogP-2.07
TPSA279.30 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 5-2.07
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-aminobutanedioic acid;(2R)-2,6-diaminohexanoic acid
CID 133109130
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,13-diaminotridecanoic acid
CID 141414897
2,6-diaminohexanoic acid;titanium
CID 174642581
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
CID 158432126
CID 158432126
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
sodium 2,6-diaminohexanoic acid
CID 18320454
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180

Frequently Asked Questions

What is the IUPAC name of 2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid)?
The IUPAC name of 2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid) (CID 138592337) is 2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid).
What is the SMILES notation for 2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid)?
The canonical SMILES for 2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid) is NC(CC(=O)O)C(=O)O.NCCCCC(N)C(=O)O.NCCCCC(N)C(=O)O.
What is the InChIKey of 2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid)?
The InChIKey is VJEARRUOJRALFA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H14N2O2.C4H7NO4/c2*7-4-2-1-3-5(8)6(9)10;5-2(4(8)9)1-3(6)7/h2*5H,1-4,7-8H2,(H,9,10);2H,1,5H2,(H,6,7)(H,8,9).
What are the key properties of 2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid)?
2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid) has a molecular weight of 425.48 g/mol, XLogP of -2.07, 13 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid) is sourced from PubChem (CID 138592337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).