2-aminobutanedioic acid;3-(2,6-diaminohexanoylamino)propanoic acid

C13H26N4O7 — CID 174603133

IUPAC2-aminobutanedioic acid;3-(2,6-diaminohexanoylamino)propanoic acid
SMILESNC(CC(=O)O)C(=O)O.NCCCCC(N)C(=O)NCCC(=O)O
InChIInChI=1S/C9H19N3O3.C4H7NO4/c10-5-2-1-3-7(11)9(15)12-6-4-8(13)14;5-2(4(8)9)1-3(6)7/h7H,1-6,10-11H2,(H,12,15)(H,13,14);2H,1,5H2,(H,6,7)(H,8,9)
InChIKeyXOTGUXOPMICPOX-UHFFFAOYSA-N
MW350.37 g/mol
LogP-2.09
Rot. Bonds11

About 2-aminobutanedioic acid;3-(2,6-diaminohexanoylamino)propanoic acid

2-aminobutanedioic acid;3-(2,6-diaminohexanoylamino)propanoic acid (PubChem CID 174603133) has the molecular formula C13H26N4O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-aminobutanedioic acid;3-(2,6-diaminohexanoylamino)propanoic acid.

Molecular Properties

Compound Name2-aminobutanedioic acid;3-(2,6-diaminohexanoylamino)propanoic acid
PubChem CID174603133
Molecular FormulaC13H26N4O7
Molecular Weight350.37 g/mol
Exact Mass350.18
IUPAC Name2-aminobutanedioic acid;3-(2,6-diaminohexanoylamino)propanoic acid
SMILESNC(CC(=O)O)C(=O)O.NCCCCC(N)C(=O)NCCC(=O)O
InChIInChI=1S/C9H19N3O3.C4H7NO4/c10-5-2-1-3-7(11)9(15)12-6-4-8(13)14;5-2(4(8)9)1-3(6)7/h7H,1-6,10-11H2,(H,12,15)(H,13,14);2H,1,5H2,(H,6,7)(H,8,9)
InChIKeyXOTGUXOPMICPOX-UHFFFAOYSA-N
XLogP-2.09
TPSA219.06 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.37
LogP ≤ 5-2.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;dihydrochloride
CID 87503662
3-[[(2S)-2,6-diaminohexanoyl]amino]propanoic acid;oxalic acid
CID 87503030
2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid)
CID 138592337
(2R)-2-aminobutanedioic acid;(2R)-2,6-diaminohexanoic acid
CID 133109130
(3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid
CID 7019995
(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
(2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid
CID 58195957
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
bis(butanedioic acid);2,6-diaminohexanoic acid
CID 87800370
3-[(6-acetamido-2-aminohexanoyl)amino]propanoic acid
CID 175463693
3-(2,6-diaminohexanoylamino)propanoate;dihydrochloride
CID 18763805

Frequently Asked Questions

What is the IUPAC name of 2-aminobutanedioic acid;3-(2,6-diaminohexanoylamino)propanoic acid?
The IUPAC name of 2-aminobutanedioic acid;3-(2,6-diaminohexanoylamino)propanoic acid (CID 174603133) is 2-aminobutanedioic acid;3-(2,6-diaminohexanoylamino)propanoic acid.
What is the SMILES notation for 2-aminobutanedioic acid;3-(2,6-diaminohexanoylamino)propanoic acid?
The canonical SMILES for 2-aminobutanedioic acid;3-(2,6-diaminohexanoylamino)propanoic acid is NC(CC(=O)O)C(=O)O.NCCCCC(N)C(=O)NCCC(=O)O.
What is the InChIKey of 2-aminobutanedioic acid;3-(2,6-diaminohexanoylamino)propanoic acid?
The InChIKey is XOTGUXOPMICPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3.C4H7NO4/c10-5-2-1-3-7(11)9(15)12-6-4-8(13)14;5-2(4(8)9)1-3(6)7/h7H,1-6,10-11H2,(H,12,15)(H,13,14);2H,1,5H2,(H,6,7)(H,8,9).
What are the key properties of 2-aminobutanedioic acid;3-(2,6-diaminohexanoylamino)propanoic acid?
2-aminobutanedioic acid;3-(2,6-diaminohexanoylamino)propanoic acid has a molecular weight of 350.37 g/mol, XLogP of -2.09, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutanedioic acid;3-(2,6-diaminohexanoylamino)propanoic acid is sourced from PubChem (CID 174603133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).