2-pyridin-2-ylethyl (2S)-2,6-diaminohexanoate

C13H21N3O2 — CID 139942518

IUPAC2-pyridin-2-ylethyl (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)OCCc1ccccn1
InChIInChI=1S/C13H21N3O2/c14-8-3-1-6-12(15)13(17)18-10-7-11-5-2-4-9-16-11/h2,4-5,9,12H,1,3,6-8,10,14-15H2/t12-/m0/s1
InChIKeyWFLCYJLGQHKQHH-LBPRGKRZSA-N
MW251.33 g/mol
LogP0.62
Rot. Bonds8

About 2-pyridin-2-ylethyl (2S)-2,6-diaminohexanoate

2-pyridin-2-ylethyl (2S)-2,6-diaminohexanoate (PubChem CID 139942518) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-pyridin-2-ylethyl (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name2-pyridin-2-ylethyl (2S)-2,6-diaminohexanoate
PubChem CID139942518
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-pyridin-2-ylethyl (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)OCCc1ccccn1
InChIInChI=1S/C13H21N3O2/c14-8-3-1-6-12(15)13(17)18-10-7-11-5-2-4-9-16-11/h2,4-5,9,12H,1,3,6-8,10,14-15H2/t12-/m0/s1
InChIKeyWFLCYJLGQHKQHH-LBPRGKRZSA-N
XLogP0.62
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-diamino-N-methyl-N-(2-pyridin-2-ylethyl)hexanamide
CID 178172548
2-amino-4-pyridin-2-ylbutanamide
CID 64990711
2-amino-N,3-dimethyl-N-(2-pyridin-2-ylethyl)pentanamide;2,6-diamino-N-methyl-N-(2-pyridin-2-ylethyl)hexanamide
CID 178172547
3-amino-5-pyridin-2-ylpentanamide
CID 154265454
2-pyridin-2-ylethyl 2-sulfanylacetate
CID 71772265
12-aminododecyl (2S)-2,6-diaminohexanoate
CID 175019301
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130
2-pyridin-2-ylethyl pyrimidine-5-carboxylate
CID 141091460
4-pyridin-2-yl-2-(2-pyridin-2-ylethyl)butanoic acid
CID 54563679
(2S)-4-pyridin-2-ylbutan-2-amine
CID 22831528
2-pyridin-2-ylethyl 2-aminobenzoate
CID 61323549
tert-butyl N-[6-amino-1-oxo-1-(2-pyridin-2-ylethylamino)hexan-2-yl]carbamate
CID 19027342

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-ylethyl (2S)-2,6-diaminohexanoate?
The IUPAC name of 2-pyridin-2-ylethyl (2S)-2,6-diaminohexanoate (CID 139942518) is 2-pyridin-2-ylethyl (2S)-2,6-diaminohexanoate.
What is the SMILES notation for 2-pyridin-2-ylethyl (2S)-2,6-diaminohexanoate?
The canonical SMILES for 2-pyridin-2-ylethyl (2S)-2,6-diaminohexanoate is NCCCC[C@H](N)C(=O)OCCc1ccccn1.
What is the InChIKey of 2-pyridin-2-ylethyl (2S)-2,6-diaminohexanoate?
The InChIKey is WFLCYJLGQHKQHH-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21N3O2/c14-8-3-1-6-12(15)13(17)18-10-7-11-5-2-4-9-16-11/h2,4-5,9,12H,1,3,6-8,10,14-15H2/t12-/m0/s1.
What are the key properties of 2-pyridin-2-ylethyl (2S)-2,6-diaminohexanoate?
2-pyridin-2-ylethyl (2S)-2,6-diaminohexanoate has a molecular weight of 251.33 g/mol, XLogP of 0.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylethyl (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 139942518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).