sodium (2S)-6-amino-2-(octadecylamino)hexanoate

C24H49N2NaO2 — CID 172749951

IUPACsodium (2S)-6-amino-2-(octadecylamino)hexanoate
SMILESCCCCCCCCCCCCCCCCCCN[C@@H](CCCCN)C(=O)[O-].[Na+]
InChIInChI=1S/C24H50N2O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-23(24(27)28)20-17-18-21-25;/h23,26H,2-22,25H2,1H3,(H,27,28);/q;+1/p-1/t23-;/m0./s1
InChIKeyKFUKABHHZMHTGW-BQAIUKQQSA-M
MW420.66 g/mol
LogP2.09
Rot. Bonds23

About sodium (2S)-6-amino-2-(octadecylamino)hexanoate

sodium (2S)-6-amino-2-(octadecylamino)hexanoate (PubChem CID 172749951) has the molecular formula C24H49N2NaO2 and a molecular weight of 420.66 g/mol. Its IUPAC name is sodium (2S)-6-amino-2-(octadecylamino)hexanoate.

Molecular Properties

Compound Namesodium (2S)-6-amino-2-(octadecylamino)hexanoate
PubChem CID172749951
Molecular FormulaC24H49N2NaO2
Molecular Weight420.66 g/mol
Exact Mass420.37
IUPAC Namesodium (2S)-6-amino-2-(octadecylamino)hexanoate
SMILESCCCCCCCCCCCCCCCCCCN[C@@H](CCCCN)C(=O)[O-].[Na+]
InChIInChI=1S/C24H50N2O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-23(24(27)28)20-17-18-21-25;/h23,26H,2-22,25H2,1H3,(H,27,28);/q;+1/p-1/t23-;/m0./s1
InChIKeyKFUKABHHZMHTGW-BQAIUKQQSA-M
XLogP2.09
TPSA78.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.66
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium (2S)-2-(undecylamino)pentanoate
CID 102270355
(2S)-6-amino-2-(octylamino)hexanoic acid
CID 88516426
6-amino-2-(hexylamino)hexanoic acid
CID 87424914
disodium;(2S)-2-(decylamino)pentanedioate
CID 141406009
6-amino-2-(pentylamino)hexanoic acid;azane
CID 174768521
disodium;2-(dodecylamino)butanedioate
CID 101484002
2-(tridecylamino)octanamide
CID 154123950
zinc bis((2S)-6-amino-2-(dodecanoylamino)hexanoate)
CID 157255279
2-(pentylamino)octanoic acid
CID 129188286
dipotassium;2-aminoethanesulfonic acid;(2S)-2-(tetradecylamino)butanedioate
CID 175700171
tert-butyl 2-(decylamino)decanoate
CID 151255865
2-(dodecylamino)hexanoic acid
CID 139637216

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-6-amino-2-(octadecylamino)hexanoate?
The IUPAC name of sodium (2S)-6-amino-2-(octadecylamino)hexanoate (CID 172749951) is sodium (2S)-6-amino-2-(octadecylamino)hexanoate.
What is the SMILES notation for sodium (2S)-6-amino-2-(octadecylamino)hexanoate?
The canonical SMILES for sodium (2S)-6-amino-2-(octadecylamino)hexanoate is CCCCCCCCCCCCCCCCCCN[C@@H](CCCCN)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-6-amino-2-(octadecylamino)hexanoate?
The InChIKey is KFUKABHHZMHTGW-BQAIUKQQSA-M. The full InChI is InChI=1S/C24H50N2O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-23(24(27)28)20-17-18-21-25;/h23,26H,2-22,25H2,1H3,(H,27,28);/q;+1/p-1/t23-;/m0./s1.
What are the key properties of sodium (2S)-6-amino-2-(octadecylamino)hexanoate?
sodium (2S)-6-amino-2-(octadecylamino)hexanoate has a molecular weight of 420.66 g/mol, XLogP of 2.09, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-6-amino-2-(octadecylamino)hexanoate is sourced from PubChem (CID 172749951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).