2-aminobutan-2-yl (2S)-2,6-diaminohexanoate

C10H23N3O2 — CID 139681735

IUPAC2-aminobutan-2-yl (2S)-2,6-diaminohexanoate
SMILESCCC(C)(N)OC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C10H23N3O2/c1-3-10(2,13)15-9(14)8(12)6-4-5-7-11/h8H,3-7,11-13H2,1-2H3/t8-,10?/m0/s1
InChIKeyOJEOOXUGNMXUNU-PEHGTWAWSA-N
MW217.31 g/mol
LogP0.07
Rot. Bonds7

About 2-aminobutan-2-yl (2S)-2,6-diaminohexanoate

2-aminobutan-2-yl (2S)-2,6-diaminohexanoate (PubChem CID 139681735) has the molecular formula C10H23N3O2 and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-aminobutan-2-yl (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name2-aminobutan-2-yl (2S)-2,6-diaminohexanoate
PubChem CID139681735
Molecular FormulaC10H23N3O2
Molecular Weight217.31 g/mol
Exact Mass217.18
IUPAC Name2-aminobutan-2-yl (2S)-2,6-diaminohexanoate
SMILESCCC(C)(N)OC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C10H23N3O2/c1-3-10(2,13)15-9(14)8(12)6-4-5-7-11/h8H,3-7,11-13H2,1-2H3/t8-,10?/m0/s1
InChIKeyOJEOOXUGNMXUNU-PEHGTWAWSA-N
XLogP0.07
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-aminobutan-2-yl (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

tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
1,1-diisocyanoethyl (2S)-2,6-diaminohexanoate
CID 87560082
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
(5S)-5,9-diamino-3,3-dimethylnonan-4-one
CID 166782124
2-aminobutan-2-yl (2S)-2-amino-4-methylpentanoate
CID 139681724
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride
CID 176886199
pentan-3-yl (2S)-2,6-diaminohexanoate
CID 151791737
tert-butyl 2-aminooctadecanoate
CID 85318598
amino (2S)-2,6-diaminohexanoate
CID 18651785
(4S)-2,4,8-triamino-2-ethyl-3-oxooctanoic acid
CID 139916200
2,6-diaminohexanoic acid;2,2-dimethylbutanoic acid
CID 87316835

Frequently Asked Questions

What is the IUPAC name of 2-aminobutan-2-yl (2S)-2,6-diaminohexanoate?
The IUPAC name of 2-aminobutan-2-yl (2S)-2,6-diaminohexanoate (CID 139681735) is 2-aminobutan-2-yl (2S)-2,6-diaminohexanoate.
What is the SMILES notation for 2-aminobutan-2-yl (2S)-2,6-diaminohexanoate?
The canonical SMILES for 2-aminobutan-2-yl (2S)-2,6-diaminohexanoate is CCC(C)(N)OC(=O)[C@@H](N)CCCCN.
What is the InChIKey of 2-aminobutan-2-yl (2S)-2,6-diaminohexanoate?
The InChIKey is OJEOOXUGNMXUNU-PEHGTWAWSA-N. The full InChI is InChI=1S/C10H23N3O2/c1-3-10(2,13)15-9(14)8(12)6-4-5-7-11/h8H,3-7,11-13H2,1-2H3/t8-,10?/m0/s1.
What are the key properties of 2-aminobutan-2-yl (2S)-2,6-diaminohexanoate?
2-aminobutan-2-yl (2S)-2,6-diaminohexanoate has a molecular weight of 217.31 g/mol, XLogP of 0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutan-2-yl (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 139681735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).