(2R,6S)-2,6-diamino-2-(4-aminobutyl)-3-oxoheptanedioic acid

C11H21N3O5 — CID 87226093

IUPAC(2R,6S)-2,6-diamino-2-(4-aminobutyl)-3-oxoheptanedioic acid
SMILESNCCCC[C@](N)(C(=O)O)C(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C11H21N3O5/c12-6-2-1-5-11(14,10(18)19)8(15)4-3-7(13)9(16)17/h7H,1-6,12-14H2,(H,16,17)(H,18,19)/t7-,11+/m0/s1
InChIKeyLOUDXUZULUEYJX-WRWORJQWSA-N
MW275.31 g/mol
LogP-1.34
Rot. Bonds10

About (2R,6S)-2,6-diamino-2-(4-aminobutyl)-3-oxoheptanedioic acid

(2R,6S)-2,6-diamino-2-(4-aminobutyl)-3-oxoheptanedioic acid (PubChem CID 87226093) has the molecular formula C11H21N3O5 and a molecular weight of 275.31 g/mol. Its IUPAC name is (2R,6S)-2,6-diamino-2-(4-aminobutyl)-3-oxoheptanedioic acid.

Molecular Properties

Compound Name(2R,6S)-2,6-diamino-2-(4-aminobutyl)-3-oxoheptanedioic acid
PubChem CID87226093
Molecular FormulaC11H21N3O5
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC Name(2R,6S)-2,6-diamino-2-(4-aminobutyl)-3-oxoheptanedioic acid
SMILESNCCCC[C@](N)(C(=O)O)C(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C11H21N3O5/c12-6-2-1-5-11(14,10(18)19)8(15)4-3-7(13)9(16)17/h7H,1-6,12-14H2,(H,16,17)(H,18,19)/t7-,11+/m0/s1
InChIKeyLOUDXUZULUEYJX-WRWORJQWSA-N
XLogP-1.34
TPSA169.73 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 5-1.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-diamino-2-(4-aminobutyl)-3-oxoheptanedioic acid?
The IUPAC name of (2R,6S)-2,6-diamino-2-(4-aminobutyl)-3-oxoheptanedioic acid (CID 87226093) is (2R,6S)-2,6-diamino-2-(4-aminobutyl)-3-oxoheptanedioic acid.
What is the SMILES notation for (2R,6S)-2,6-diamino-2-(4-aminobutyl)-3-oxoheptanedioic acid?
The canonical SMILES for (2R,6S)-2,6-diamino-2-(4-aminobutyl)-3-oxoheptanedioic acid is NCCCC[C@](N)(C(=O)O)C(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2R,6S)-2,6-diamino-2-(4-aminobutyl)-3-oxoheptanedioic acid?
The InChIKey is LOUDXUZULUEYJX-WRWORJQWSA-N. The full InChI is InChI=1S/C11H21N3O5/c12-6-2-1-5-11(14,10(18)19)8(15)4-3-7(13)9(16)17/h7H,1-6,12-14H2,(H,16,17)(H,18,19)/t7-,11+/m0/s1.
What are the key properties of (2R,6S)-2,6-diamino-2-(4-aminobutyl)-3-oxoheptanedioic acid?
(2R,6S)-2,6-diamino-2-(4-aminobutyl)-3-oxoheptanedioic acid has a molecular weight of 275.31 g/mol, XLogP of -1.34, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-diamino-2-(4-aminobutyl)-3-oxoheptanedioic acid is sourced from PubChem (CID 87226093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).