(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminoheptanedioic acid;(2S)-2-amino-4-methylpentanoic acid

C20H42N6O8 — CID 87962576

IUPAC(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminoheptanedioic acid;(2S)-2-amino-4-methylpentanoic acid
SMILESCC(C)C[C@H](N)C(=O)O.NC(CCCCC(=O)O)C(=O)O.NC(N)=NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C7H16N4O2.C7H13NO4.C6H13NO2/c8-5(6(12)13)3-1-2-4-11-7(9)10;8-5(7(11)12)3-1-2-4-6(9)10;1-4(2)3-5(7)6(8)9/h5H,1-4,8H2,(H,12,13)(H4,9,10,11);5H,1-4,8H2,(H,9,10)(H,11,12);4-5H,3,7H2,1-2H3,(H,8,9)/t5-;;5-/m0.0/s1
InChIKeyKNDRQSWPYRQBDB-CMCOPSFCSA-N
MW494.59 g/mol
LogP-0.67
Rot. Bonds15

About (2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminoheptanedioic acid;(2S)-2-amino-4-methylpentanoic acid

(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminoheptanedioic acid;(2S)-2-amino-4-methylpentanoic acid (PubChem CID 87962576) has the molecular formula C20H42N6O8 and a molecular weight of 494.59 g/mol. Its IUPAC name is (2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminoheptanedioic acid;(2S)-2-amino-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminoheptanedioic acid;(2S)-2-amino-4-methylpentanoic acid
PubChem CID87962576
Molecular FormulaC20H42N6O8
Molecular Weight494.59 g/mol
Exact Mass494.31
IUPAC Name(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminoheptanedioic acid;(2S)-2-amino-4-methylpentanoic acid
SMILESCC(C)C[C@H](N)C(=O)O.NC(CCCCC(=O)O)C(=O)O.NC(N)=NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C7H16N4O2.C7H13NO4.C6H13NO2/c8-5(6(12)13)3-1-2-4-11-7(9)10;8-5(7(11)12)3-1-2-4-6(9)10;1-4(2)3-5(7)6(8)9/h5H,1-4,8H2,(H,12,13)(H4,9,10,11);5H,1-4,8H2,(H,9,10)(H,11,12);4-5H,3,7H2,1-2H3,(H,8,9)/t5-;;5-/m0.0/s1
InChIKeyKNDRQSWPYRQBDB-CMCOPSFCSA-N
XLogP-0.67
TPSA291.66 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 5-0.67
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

octadecakis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);octakis((2S)-2-amino-4-methylpentanoic acid)
CID 173449428
bis((2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid);bis((2S)-2-amino-4-methylpentanoic acid)
CID 173168224
(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;(2S)-2-aminopentanedioic acid
CID 157154468
2-amino-5-(diaminomethylideneamino)pentanoic acid;10-hydroxyundecanoic acid
CID 19069479
(2S)-2-aminobutanedioic acid;(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid
CID 158816513
(2R)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminohexanedioic acid;(2R,3R)-2-amino-3-methylpentanoic acid
CID 87962610
(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
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopropanoic acid
CID 21226270
(2R)-2-amino-6-(diaminomethylideneamino)hexanoic acid;sulfuric acid
CID 139024984
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminoheptanedioic acid;(2S)-2-amino-4-methylpentanoic acid?
The IUPAC name of (2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminoheptanedioic acid;(2S)-2-amino-4-methylpentanoic acid (CID 87962576) is (2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminoheptanedioic acid;(2S)-2-amino-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminoheptanedioic acid;(2S)-2-amino-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminoheptanedioic acid;(2S)-2-amino-4-methylpentanoic acid is CC(C)C[C@H](N)C(=O)O.NC(CCCCC(=O)O)C(=O)O.NC(N)=NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminoheptanedioic acid;(2S)-2-amino-4-methylpentanoic acid?
The InChIKey is KNDRQSWPYRQBDB-CMCOPSFCSA-N. The full InChI is InChI=1S/C7H16N4O2.C7H13NO4.C6H13NO2/c8-5(6(12)13)3-1-2-4-11-7(9)10;8-5(7(11)12)3-1-2-4-6(9)10;1-4(2)3-5(7)6(8)9/h5H,1-4,8H2,(H,12,13)(H4,9,10,11);5H,1-4,8H2,(H,9,10)(H,11,12);4-5H,3,7H2,1-2H3,(H,8,9)/t5-;;5-/m0.0/s1.
What are the key properties of (2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminoheptanedioic acid;(2S)-2-amino-4-methylpentanoic acid?
(2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminoheptanedioic acid;(2S)-2-amino-4-methylpentanoic acid has a molecular weight of 494.59 g/mol, XLogP of -0.67, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-(diaminomethylideneamino)hexanoic acid;2-aminoheptanedioic acid;(2S)-2-amino-4-methylpentanoic acid is sourced from PubChem (CID 87962576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).