(2R)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminohexanedioic acid;(2R,3R)-2-amino-3-methylpentanoic acid

C19H40N6O8 — CID 87962610

IUPAC(2R)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminohexanedioic acid;(2R,3R)-2-amino-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@@H](N)C(=O)O.NC(CCCC(=O)O)C(=O)O.NC(N)=NCCCC[C@@H](N)C(=O)O
InChIInChI=1S/C7H16N4O2.C6H11NO4.C6H13NO2/c8-5(6(12)13)3-1-2-4-11-7(9)10;7-4(6(10)11)2-1-3-5(8)9;1-3-4(2)5(7)6(8)9/h5H,1-4,8H2,(H,12,13)(H4,9,10,11);4H,1-3,7H2,(H,8,9)(H,10,11);4-5H,3,7H2,1-2H3,(H,8,9)/t5-;;4-,5-/m1.1/s1
InChIKeyNHMGGRIDZMZZHL-YZYXMXGESA-N
MW480.56 g/mol
LogP-1.06
Rot. Bonds14

About (2R)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminohexanedioic acid;(2R,3R)-2-amino-3-methylpentanoic acid

(2R)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminohexanedioic acid;(2R,3R)-2-amino-3-methylpentanoic acid (PubChem CID 87962610) has the molecular formula C19H40N6O8 and a molecular weight of 480.56 g/mol. Its IUPAC name is (2R)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminohexanedioic acid;(2R,3R)-2-amino-3-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminohexanedioic acid;(2R,3R)-2-amino-3-methylpentanoic acid
PubChem CID87962610
Molecular FormulaC19H40N6O8
Molecular Weight480.56 g/mol
Exact Mass480.29
IUPAC Name(2R)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminohexanedioic acid;(2R,3R)-2-amino-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@@H](N)C(=O)O.NC(CCCC(=O)O)C(=O)O.NC(N)=NCCCC[C@@H](N)C(=O)O
InChIInChI=1S/C7H16N4O2.C6H11NO4.C6H13NO2/c8-5(6(12)13)3-1-2-4-11-7(9)10;7-4(6(10)11)2-1-3-5(8)9;1-3-4(2)5(7)6(8)9/h5H,1-4,8H2,(H,12,13)(H4,9,10,11);4H,1-3,7H2,(H,8,9)(H,10,11);4-5H,3,7H2,1-2H3,(H,8,9)/t5-;;4-,5-/m1.1/s1
InChIKeyNHMGGRIDZMZZHL-YZYXMXGESA-N
XLogP-1.06
TPSA291.66 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 5-1.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

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

(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid
CID 21299844
(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;(2S)-2-aminopentanedioic acid
CID 157154468
(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminoheptanedioic acid;(2S)-2-amino-4-methylpentanoic acid
CID 87962576
2-amino-5-(diaminomethylideneamino)pentanoic acid;10-hydroxyundecanoic acid
CID 19069479
(2S)-2-amino-3-methylpentanoic acid;(2S)-2-aminopentanedioic acid
CID 87257204
2-aminoacetic acid;2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid
CID 173287265
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-aminopropanoic acid
CID 3081032
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopentanedioic acid
CID 23618275
(2S,3S)-2-amino-3-methylpentanoic acid;2-aminooctanoic acid
CID 158523368
(2S)-2-aminobutanedioic acid;(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid
CID 158816513
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopropanoic acid
CID 21226270
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);2-amino-3-methylpentanoic acid;azane;4-hydroxy-2-(propylamino)butanoic acid
CID 174521822

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminohexanedioic acid;(2R,3R)-2-amino-3-methylpentanoic acid?
The IUPAC name of (2R)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminohexanedioic acid;(2R,3R)-2-amino-3-methylpentanoic acid (CID 87962610) is (2R)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminohexanedioic acid;(2R,3R)-2-amino-3-methylpentanoic acid.
What is the SMILES notation for (2R)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminohexanedioic acid;(2R,3R)-2-amino-3-methylpentanoic acid?
The canonical SMILES for (2R)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminohexanedioic acid;(2R,3R)-2-amino-3-methylpentanoic acid is CC[C@@H](C)[C@@H](N)C(=O)O.NC(CCCC(=O)O)C(=O)O.NC(N)=NCCCC[C@@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminohexanedioic acid;(2R,3R)-2-amino-3-methylpentanoic acid?
The InChIKey is NHMGGRIDZMZZHL-YZYXMXGESA-N. The full InChI is InChI=1S/C7H16N4O2.C6H11NO4.C6H13NO2/c8-5(6(12)13)3-1-2-4-11-7(9)10;7-4(6(10)11)2-1-3-5(8)9;1-3-4(2)5(7)6(8)9/h5H,1-4,8H2,(H,12,13)(H4,9,10,11);4H,1-3,7H2,(H,8,9)(H,10,11);4-5H,3,7H2,1-2H3,(H,8,9)/t5-;;4-,5-/m1.1/s1.
What are the key properties of (2R)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminohexanedioic acid;(2R,3R)-2-amino-3-methylpentanoic acid?
(2R)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminohexanedioic acid;(2R,3R)-2-amino-3-methylpentanoic acid has a molecular weight of 480.56 g/mol, XLogP of -1.06, 14 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminohexanedioic acid;(2R,3R)-2-amino-3-methylpentanoic acid is sourced from PubChem (CID 87962610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).