2-aminoethyl (2S)-2,6-diaminohexanoate

C8H19N3O2 — CID 21118881

IUPAC2-aminoethyl (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)OCCN
InChIInChI=1S/C8H19N3O2/c9-4-2-1-3-7(11)8(12)13-6-5-10/h7H,1-6,9-11H2/t7-/m0/s1
InChIKeyRHMJDCIYQZFNMK-ZETCQYMHSA-N
MW189.26 g/mol
LogP-1.06
Rot. Bonds7

About 2-aminoethyl (2S)-2,6-diaminohexanoate

2-aminoethyl (2S)-2,6-diaminohexanoate (PubChem CID 21118881) has the molecular formula C8H19N3O2 and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-aminoethyl (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name2-aminoethyl (2S)-2,6-diaminohexanoate
PubChem CID21118881
Molecular FormulaC8H19N3O2
Molecular Weight189.26 g/mol
Exact Mass189.15
IUPAC Name2-aminoethyl (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)OCCN
InChIInChI=1S/C8H19N3O2/c9-4-2-1-3-7(11)8(12)13-6-5-10/h7H,1-6,9-11H2/t7-/m0/s1
InChIKeyRHMJDCIYQZFNMK-ZETCQYMHSA-N
XLogP-1.06
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-aminoethyl (2S)-2,6-diaminohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl (2S)-2,6-diaminohexanoate?
The IUPAC name of 2-aminoethyl (2S)-2,6-diaminohexanoate (CID 21118881) is 2-aminoethyl (2S)-2,6-diaminohexanoate.
What is the SMILES notation for 2-aminoethyl (2S)-2,6-diaminohexanoate?
The canonical SMILES for 2-aminoethyl (2S)-2,6-diaminohexanoate is NCCCC[C@H](N)C(=O)OCCN.
What is the InChIKey of 2-aminoethyl (2S)-2,6-diaminohexanoate?
The InChIKey is RHMJDCIYQZFNMK-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H19N3O2/c9-4-2-1-3-7(11)8(12)13-6-5-10/h7H,1-6,9-11H2/t7-/m0/s1.
What are the key properties of 2-aminoethyl (2S)-2,6-diaminohexanoate?
2-aminoethyl (2S)-2,6-diaminohexanoate has a molecular weight of 189.26 g/mol, XLogP of -1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 21118881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).