(2S,6S)-2,6-diamino-4-(2-aminoethyl)-5-oxononanedioic acid

C11H21N3O5 — CID 87198246

IUPAC(2S,6S)-2,6-diamino-4-(2-aminoethyl)-5-oxononanedioic acid
SMILESNCCC(C[C@H](N)C(=O)O)C(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C11H21N3O5/c12-4-3-6(5-8(14)11(18)19)10(17)7(13)1-2-9(15)16/h6-8H,1-5,12-14H2,(H,15,16)(H,18,19)/t6?,7-,8-/m0/s1
InChIKeySLZJIBUPMLGFQJ-ALKRTJFJSA-N
MW275.31 g/mol
LogP-1.49
Rot. Bonds10

About (2S,6S)-2,6-diamino-4-(2-aminoethyl)-5-oxononanedioic acid

(2S,6S)-2,6-diamino-4-(2-aminoethyl)-5-oxononanedioic acid (PubChem CID 87198246) has the molecular formula C11H21N3O5 and a molecular weight of 275.31 g/mol. Its IUPAC name is (2S,6S)-2,6-diamino-4-(2-aminoethyl)-5-oxononanedioic acid.

Molecular Properties

Compound Name(2S,6S)-2,6-diamino-4-(2-aminoethyl)-5-oxononanedioic acid
PubChem CID87198246
Molecular FormulaC11H21N3O5
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC Name(2S,6S)-2,6-diamino-4-(2-aminoethyl)-5-oxononanedioic acid
SMILESNCCC(C[C@H](N)C(=O)O)C(=O)[C@@H](N)CCC(=O)O
InChIInChI=1S/C11H21N3O5/c12-4-3-6(5-8(14)11(18)19)10(17)7(13)1-2-9(15)16/h6-8H,1-5,12-14H2,(H,15,16)(H,18,19)/t6?,7-,8-/m0/s1
InChIKeySLZJIBUPMLGFQJ-ALKRTJFJSA-N
XLogP-1.49
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 ≤ 5-1.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-2,6-diamino-4-(2-aminoethyl)-5-oxononanedioic acid?
The IUPAC name of (2S,6S)-2,6-diamino-4-(2-aminoethyl)-5-oxononanedioic acid (CID 87198246) is (2S,6S)-2,6-diamino-4-(2-aminoethyl)-5-oxononanedioic acid.
What is the SMILES notation for (2S,6S)-2,6-diamino-4-(2-aminoethyl)-5-oxononanedioic acid?
The canonical SMILES for (2S,6S)-2,6-diamino-4-(2-aminoethyl)-5-oxononanedioic acid is NCCC(C[C@H](N)C(=O)O)C(=O)[C@@H](N)CCC(=O)O.
What is the InChIKey of (2S,6S)-2,6-diamino-4-(2-aminoethyl)-5-oxononanedioic acid?
The InChIKey is SLZJIBUPMLGFQJ-ALKRTJFJSA-N. The full InChI is InChI=1S/C11H21N3O5/c12-4-3-6(5-8(14)11(18)19)10(17)7(13)1-2-9(15)16/h6-8H,1-5,12-14H2,(H,15,16)(H,18,19)/t6?,7-,8-/m0/s1.
What are the key properties of (2S,6S)-2,6-diamino-4-(2-aminoethyl)-5-oxononanedioic acid?
(2S,6S)-2,6-diamino-4-(2-aminoethyl)-5-oxononanedioic acid has a molecular weight of 275.31 g/mol, XLogP of -1.49, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-2,6-diamino-4-(2-aminoethyl)-5-oxononanedioic acid is sourced from PubChem (CID 87198246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).