(2S)-2-aminobutanedioic acid;(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid

C11H23N5O6 — CID 158816513

IUPAC(2S)-2-aminobutanedioic acid;(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid
SMILESNC(N)=NCCCC[C@H](N)C(=O)O.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C7H16N4O2.C4H7NO4/c8-5(6(12)13)3-1-2-4-11-7(9)10;5-2(4(8)9)1-3(6)7/h5H,1-4,8H2,(H,12,13)(H4,9,10,11);2H,1,5H2,(H,6,7)(H,8,9)/t5-;2-/m00/s1
InChIKeyIVIMAEJGCQNBQY-KNIFDHDWSA-N
MW321.33 g/mol
LogP-2.29
Rot. Bonds9

About (2S)-2-aminobutanedioic acid;(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid

(2S)-2-aminobutanedioic acid;(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid (PubChem CID 158816513) has the molecular formula C11H23N5O6 and a molecular weight of 321.33 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid;(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid;(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid
PubChem CID158816513
Molecular FormulaC11H23N5O6
Molecular Weight321.33 g/mol
Exact Mass321.16
IUPAC Name(2S)-2-aminobutanedioic acid;(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid
SMILESNC(N)=NCCCC[C@H](N)C(=O)O.N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C7H16N4O2.C4H7NO4/c8-5(6(12)13)3-1-2-4-11-7(9)10;5-2(4(8)9)1-3(6)7/h5H,1-4,8H2,(H,12,13)(H4,9,10,11);2H,1,5H2,(H,6,7)(H,8,9)/t5-;2-/m00/s1
InChIKeyIVIMAEJGCQNBQY-KNIFDHDWSA-N
XLogP-2.29
TPSA228.34 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.33
LogP ≤ 5-2.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-aminoacetic acid);2-aminobutanedioic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 18362551
(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;(2S)-2-aminopentanedioic acid
CID 157154468
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
CID 87308517
(2R)-2-amino-6-(diaminomethylideneamino)hexanoic acid;sulfuric acid
CID 139024984
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
2-amino-5-(diaminomethylideneamino)pentanoic acid;ruthenium(2+)
CID 23025269
2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid
CID 10198591
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
2-aminoacetic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22328371

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid;(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid?
The IUPAC name of (2S)-2-aminobutanedioic acid;(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid (CID 158816513) is (2S)-2-aminobutanedioic acid;(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid.
What is the SMILES notation for (2S)-2-aminobutanedioic acid;(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid?
The canonical SMILES for (2S)-2-aminobutanedioic acid;(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid is NC(N)=NCCCC[C@H](N)C(=O)O.N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminobutanedioic acid;(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid?
The InChIKey is IVIMAEJGCQNBQY-KNIFDHDWSA-N. The full InChI is InChI=1S/C7H16N4O2.C4H7NO4/c8-5(6(12)13)3-1-2-4-11-7(9)10;5-2(4(8)9)1-3(6)7/h5H,1-4,8H2,(H,12,13)(H4,9,10,11);2H,1,5H2,(H,6,7)(H,8,9)/t5-;2-/m00/s1.
What are the key properties of (2S)-2-aminobutanedioic acid;(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid?
(2S)-2-aminobutanedioic acid;(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid has a molecular weight of 321.33 g/mol, XLogP of -2.29, 9 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioic acid;(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid is sourced from PubChem (CID 158816513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).