acetamido (2S)-2,6-diaminohexanoate

C8H17N3O3 — CID 57012610

IUPACacetamido (2S)-2,6-diaminohexanoate
SMILESCC(=O)NOC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C8H17N3O3/c1-6(12)11-14-8(13)7(10)4-2-3-5-9/h7H,2-5,9-10H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyHJTKPLVUDNUNCC-ZETCQYMHSA-N
MW203.24 g/mol
LogP-0.96
Rot. Bonds5

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

acetamido (2S)-2,6-diaminohexanoate (PubChem CID 57012610) has the molecular formula C8H17N3O3 and a molecular weight of 203.24 g/mol. Its IUPAC name is acetamido (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Nameacetamido (2S)-2,6-diaminohexanoate
PubChem CID57012610
Molecular FormulaC8H17N3O3
Molecular Weight203.24 g/mol
Exact Mass203.13
IUPAC Nameacetamido (2S)-2,6-diaminohexanoate
SMILESCC(=O)NOC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C8H17N3O3/c1-6(12)11-14-8(13)7(10)4-2-3-5-9/h7H,2-5,9-10H2,1H3,(H,11,12)/t7-/m0/s1
InChIKeyHJTKPLVUDNUNCC-ZETCQYMHSA-N
XLogP-0.96
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetamido (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

Related Compounds

acetamido 2-aminohexanoate
CID 91872433
isocyanic acid;methyl (2S)-2,6-diaminohexanoate
CID 87836343
isocyanic acid;methyl 2,6-diaminohexanoate
CID 174893945
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
acetyl (2S)-2,6-diaminohexanoate;trihydrate
CID 174752678
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
3,7-diaminoheptan-2-one;dihydrochloride
CID 12769839
amino (2S)-2,6-diaminohexanoate
CID 18651785
disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride
CID 174505551
methyl 2,6-diaminohexanoate;prop-1-yne
CID 144623204
diaminomethyl (2S)-2,6-diaminohexanoate
CID 87634064
ethane;methyl 2,5-diaminopentanoate
CID 142442335

Frequently Asked Questions

What is the IUPAC name of acetamido (2S)-2,6-diaminohexanoate?
The IUPAC name of acetamido (2S)-2,6-diaminohexanoate (CID 57012610) is acetamido (2S)-2,6-diaminohexanoate.
What is the SMILES notation for acetamido (2S)-2,6-diaminohexanoate?
The canonical SMILES for acetamido (2S)-2,6-diaminohexanoate is CC(=O)NOC(=O)[C@@H](N)CCCCN.
What is the InChIKey of acetamido (2S)-2,6-diaminohexanoate?
The InChIKey is HJTKPLVUDNUNCC-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17N3O3/c1-6(12)11-14-8(13)7(10)4-2-3-5-9/h7H,2-5,9-10H2,1H3,(H,11,12)/t7-/m0/s1.
What are the key properties of acetamido (2S)-2,6-diaminohexanoate?
acetamido (2S)-2,6-diaminohexanoate has a molecular weight of 203.24 g/mol, XLogP of -0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetamido (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 57012610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).