2-[[(2S)-2,6-diaminohexanoyl]amino]acetic acid

C8H17N3O3 — CID 7022320

IUPAC2-[[(2S)-2,6-diaminohexanoyl]amino]acetic acid
SMILESNCCCC[C@H](N)C(=O)NCC(=O)O
InChIInChI=1S/C8H17N3O3/c9-4-2-1-3-6(10)8(14)11-5-7(12)13/h6H,1-5,9-10H2,(H,11,14)(H,12,13)/t6-/m0/s1
InChIKeyHGNRJCINZYHNOU-LURJTMIESA-N
MW203.24 g/mol
LogP-1.36
Rot. Bonds7

About 2-[[(2S)-2,6-diaminohexanoyl]amino]acetic acid

2-[[(2S)-2,6-diaminohexanoyl]amino]acetic acid (PubChem CID 7022320) has the molecular formula C8H17N3O3 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-[[(2S)-2,6-diaminohexanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2,6-diaminohexanoyl]amino]acetic acid
PubChem CID7022320
Molecular FormulaC8H17N3O3
Molecular Weight203.24 g/mol
Exact Mass203.13
IUPAC Name2-[[(2S)-2,6-diaminohexanoyl]amino]acetic acid
SMILESNCCCC[C@H](N)C(=O)NCC(=O)O
InChIInChI=1S/C8H17N3O3/c9-4-2-1-3-6(10)8(14)11-5-7(12)13/h6H,1-5,9-10H2,(H,11,14)(H,12,13)/t6-/m0/s1
InChIKeyHGNRJCINZYHNOU-LURJTMIESA-N
XLogP-1.36
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-2,6-diaminohexanoyl]amino]acetic acid 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-[[(2S)-2,6-diaminohexanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2,6-diaminohexanoyl]amino]acetic acid (CID 7022320) is 2-[[(2S)-2,6-diaminohexanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2,6-diaminohexanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2,6-diaminohexanoyl]amino]acetic acid is NCCCC[C@H](N)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2,6-diaminohexanoyl]amino]acetic acid?
The InChIKey is HGNRJCINZYHNOU-LURJTMIESA-N. The full InChI is InChI=1S/C8H17N3O3/c9-4-2-1-3-6(10)8(14)11-5-7(12)13/h6H,1-5,9-10H2,(H,11,14)(H,12,13)/t6-/m0/s1.
What are the key properties of 2-[[(2S)-2,6-diaminohexanoyl]amino]acetic acid?
2-[[(2S)-2,6-diaminohexanoyl]amino]acetic acid has a molecular weight of 203.24 g/mol, XLogP of -1.36, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2,6-diaminohexanoyl]amino]acetic acid is sourced from PubChem (CID 7022320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).