(2S)-6-amino-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]hexanoic acid

C12H25N3O5 — CID 87109277

IUPAC(2S)-6-amino-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)COCCOCCN)C(=O)O
InChIInChI=1S/C12H25N3O5/c13-4-2-1-3-10(12(17)18)15-11(16)9-20-8-7-19-6-5-14/h10H,1-9,13-14H2,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyWFWXINOEAGDLSV-JTQLQIEISA-N
MW291.35 g/mol
LogP-1.32
Rot. Bonds13

About (2S)-6-amino-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]hexanoic acid

(2S)-6-amino-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]hexanoic acid (PubChem CID 87109277) has the molecular formula C12H25N3O5 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]hexanoic acid
PubChem CID87109277
Molecular FormulaC12H25N3O5
Molecular Weight291.35 g/mol
Exact Mass291.18
IUPAC Name(2S)-6-amino-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)COCCOCCN)C(=O)O
InChIInChI=1S/C12H25N3O5/c13-4-2-1-3-10(12(17)18)15-11(16)9-20-8-7-19-6-5-14/h10H,1-9,13-14H2,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyWFWXINOEAGDLSV-JTQLQIEISA-N
XLogP-1.32
TPSA136.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]hexanoic acid (CID 87109277) is (2S)-6-amino-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)COCCOCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]hexanoic acid?
The InChIKey is WFWXINOEAGDLSV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H25N3O5/c13-4-2-1-3-10(12(17)18)15-11(16)9-20-8-7-19-6-5-14/h10H,1-9,13-14H2,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]hexanoic acid?
(2S)-6-amino-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]hexanoic acid has a molecular weight of 291.35 g/mol, XLogP of -1.32, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]hexanoic acid is sourced from PubChem (CID 87109277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).