(2S)-2-aminobutanedioic acid;2-aminooctanedioic acid

C12H22N2O8 — CID 161168741

IUPAC(2S)-2-aminobutanedioic acid;2-aminooctanedioic acid
SMILESNC(CCCCCC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C8H15NO4.C4H7NO4/c9-6(8(12)13)4-2-1-3-5-7(10)11;5-2(4(8)9)1-3(6)7/h6H,1-5,9H2,(H,10,11)(H,12,13);2H,1,5H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
InChIKeyUQWZNZSZOOJMIO-WNQIDUERSA-N
MW322.31 g/mol
LogP-0.69
Rot. Bonds10

About (2S)-2-aminobutanedioic acid;2-aminooctanedioic acid

(2S)-2-aminobutanedioic acid;2-aminooctanedioic acid (PubChem CID 161168741) has the molecular formula C12H22N2O8 and a molecular weight of 322.31 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;2-aminooctanedioic acid.

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid;2-aminooctanedioic acid
PubChem CID161168741
Molecular FormulaC12H22N2O8
Molecular Weight322.31 g/mol
Exact Mass322.14
IUPAC Name(2S)-2-aminobutanedioic acid;2-aminooctanedioic acid
SMILESNC(CCCCCC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C8H15NO4.C4H7NO4/c9-6(8(12)13)4-2-1-3-5-7(10)11;5-2(4(8)9)1-3(6)7/h6H,1-5,9H2,(H,10,11)(H,12,13);2H,1,5H2,(H,6,7)(H,8,9)/t;2-/m.0/s1
InChIKeyUQWZNZSZOOJMIO-WNQIDUERSA-N
XLogP-0.69
TPSA201.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.31
LogP ≤ 5-0.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-aminooctanedioic acid;2-aminopropanedioic acid
CID 159597663
tetrakis((2S)-2-aminobutanedioic acid);(2S)-2-aminopentanedioic acid
CID 160730192
(2S)-2-aminobutanedioic acid;bis((2S)-2-aminopentanedioic acid)
CID 87733347
(2S)-2-aminooctanedioic acid;2-oxooctanedioic acid
CID 158254947
(2S)-2-aminobutanedioic acid;dodecanoic acid
CID 131742199
(2R)-2-aminobutanedioic acid;(2R)-2,6-diaminohexanoic acid
CID 133109130
2-aminobutanedioic acid;bis(2,6-diaminohexanoic acid)
CID 138592337
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
disodium;2-aminohexanedioic acid;hydride
CID 174674537
3-aminodocosanedioic acid
CID 57269564
2-aminopentanoic acid;pentanoic acid
CID 158644900
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;2-aminooctanedioic acid?
The IUPAC name of (2S)-2-aminobutanedioic acid;2-aminooctanedioic acid (CID 161168741) is (2S)-2-aminobutanedioic acid;2-aminooctanedioic acid.
What is the SMILES notation for (2S)-2-aminobutanedioic acid;2-aminooctanedioic acid?
The canonical SMILES for (2S)-2-aminobutanedioic acid;2-aminooctanedioic acid is NC(CCCCCC(=O)O)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminobutanedioic acid;2-aminooctanedioic acid?
The InChIKey is UQWZNZSZOOJMIO-WNQIDUERSA-N. The full InChI is InChI=1S/C8H15NO4.C4H7NO4/c9-6(8(12)13)4-2-1-3-5-7(10)11;5-2(4(8)9)1-3(6)7/h6H,1-5,9H2,(H,10,11)(H,12,13);2H,1,5H2,(H,6,7)(H,8,9)/t;2-/m.0/s1.
What are the key properties of (2S)-2-aminobutanedioic acid;2-aminooctanedioic acid?
(2S)-2-aminobutanedioic acid;2-aminooctanedioic acid has a molecular weight of 322.31 g/mol, XLogP of -0.69, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioic acid;2-aminooctanedioic acid is sourced from PubChem (CID 161168741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).