12-aminododecyl (2S)-2,6-diaminohexanoate

C18H39N3O2 — CID 175019301

IUPAC12-aminododecyl (2S)-2,6-diaminohexanoate
SMILESNCCCCCCCCCCCCOC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C18H39N3O2/c19-14-10-7-5-3-1-2-4-6-8-12-16-23-18(22)17(21)13-9-11-15-20/h17H,1-16,19-21H2/t17-/m0/s1
InChIKeyZYLZSDCBYQCWLV-KRWDZBQOSA-N
MW329.53 g/mol
LogP2.85
Rot. Bonds17

About 12-aminododecyl (2S)-2,6-diaminohexanoate

12-aminododecyl (2S)-2,6-diaminohexanoate (PubChem CID 175019301) has the molecular formula C18H39N3O2 and a molecular weight of 329.53 g/mol. Its IUPAC name is 12-aminododecyl (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Name12-aminododecyl (2S)-2,6-diaminohexanoate
PubChem CID175019301
Molecular FormulaC18H39N3O2
Molecular Weight329.53 g/mol
Exact Mass329.30
IUPAC Name12-aminododecyl (2S)-2,6-diaminohexanoate
SMILESNCCCCCCCCCCCCOC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C18H39N3O2/c19-14-10-7-5-3-1-2-4-6-8-12-16-23-18(22)17(21)13-9-11-15-20/h17H,1-16,19-21H2/t17-/m0/s1
InChIKeyZYLZSDCBYQCWLV-KRWDZBQOSA-N
XLogP2.85
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octadecyl (2R)-2,6-diaminohexanoate
CID 98551343
nonadecyl (2S)-2,6-diaminohexanoate
CID 54272011
octyl (2S)-2,6-diaminohexanoate;dihydrochloride
CID 157427819
butyl 2,7-diaminoheptanoate;hydrochloride
CID 87990912
4-aminobutyl (2S)-2,5-diamino-5-oxopentanoate
CID 139681694
3-methylbutyl 2,6-diaminohexanoate
CID 142497422
dodecyl 2-aminododecanoate
CID 175586127
bromomethyl (2S)-2,6-diaminohexanoate
CID 174174403
2-(2-methoxyethoxy)ethyl 2,6-diaminohexanoate
CID 162501240
(2S)-2,6-diaminohexanoic acid;didodecyl (2S)-2-aminopentanedioate
CID 172797569
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
amino (2S)-2,6-diaminohexanoate
CID 18651785

Frequently Asked Questions

What is the IUPAC name of 12-aminododecyl (2S)-2,6-diaminohexanoate?
The IUPAC name of 12-aminododecyl (2S)-2,6-diaminohexanoate (CID 175019301) is 12-aminododecyl (2S)-2,6-diaminohexanoate.
What is the SMILES notation for 12-aminododecyl (2S)-2,6-diaminohexanoate?
The canonical SMILES for 12-aminododecyl (2S)-2,6-diaminohexanoate is NCCCCCCCCCCCCOC(=O)[C@@H](N)CCCCN.
What is the InChIKey of 12-aminododecyl (2S)-2,6-diaminohexanoate?
The InChIKey is ZYLZSDCBYQCWLV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H39N3O2/c19-14-10-7-5-3-1-2-4-6-8-12-16-23-18(22)17(21)13-9-11-15-20/h17H,1-16,19-21H2/t17-/m0/s1.
What are the key properties of 12-aminododecyl (2S)-2,6-diaminohexanoate?
12-aminododecyl (2S)-2,6-diaminohexanoate has a molecular weight of 329.53 g/mol, XLogP of 2.85, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-aminododecyl (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 175019301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).