6-[[(2S,4S)-6-dodecoxy-4-hydroxyoxane-2-carbonyl]amino]-2-(ethylamino)hexanoic acid

C26H50N2O6 — CID 155091997

IUPAC6-[[(2S,4S)-6-dodecoxy-4-hydroxyoxane-2-carbonyl]amino]-2-(ethylamino)hexanoic acid
SMILESCCCCCCCCCCCCOC1C[C@@H](O)C[C@@H](C(=O)NCCCCC(NCC)C(=O)O)O1
InChIInChI=1S/C26H50N2O6/c1-3-5-6-7-8-9-10-11-12-15-18-33-24-20-21(29)19-23(34-24)25(30)28-17-14-13-16-22(26(31)32)27-4-2/h21-24,27,29H,3-20H2,1-2H3,(H,28,30)(H,31,32)/t21-,22?,23-,24?/m0/s1
InChIKeyVARDGUAZPCKMFR-RVGROTJQSA-N
MW486.69 g/mol
LogP4.14
Rot. Bonds21

About 6-[[(2S,4S)-6-dodecoxy-4-hydroxyoxane-2-carbonyl]amino]-2-(ethylamino)hexanoic acid

6-[[(2S,4S)-6-dodecoxy-4-hydroxyoxane-2-carbonyl]amino]-2-(ethylamino)hexanoic acid (PubChem CID 155091997) has the molecular formula C26H50N2O6 and a molecular weight of 486.69 g/mol. Its IUPAC name is 6-[[(2S,4S)-6-dodecoxy-4-hydroxyoxane-2-carbonyl]amino]-2-(ethylamino)hexanoic acid.

Molecular Properties

Compound Name6-[[(2S,4S)-6-dodecoxy-4-hydroxyoxane-2-carbonyl]amino]-2-(ethylamino)hexanoic acid
PubChem CID155091997
Molecular FormulaC26H50N2O6
Molecular Weight486.69 g/mol
Exact Mass486.37
IUPAC Name6-[[(2S,4S)-6-dodecoxy-4-hydroxyoxane-2-carbonyl]amino]-2-(ethylamino)hexanoic acid
SMILESCCCCCCCCCCCCOC1C[C@@H](O)C[C@@H](C(=O)NCCCCC(NCC)C(=O)O)O1
InChIInChI=1S/C26H50N2O6/c1-3-5-6-7-8-9-10-11-12-15-18-33-24-20-21(29)19-23(34-24)25(30)28-17-14-13-16-22(26(31)32)27-4-2/h21-24,27,29H,3-20H2,1-2H3,(H,28,30)(H,31,32)/t21-,22?,23-,24?/m0/s1
InChIKeyVARDGUAZPCKMFR-RVGROTJQSA-N
XLogP4.14
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.69
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,5R)-2-[(1R,2R,3S,4R,5S)-5-[[(5S)-5-carboxy-5-(methylamino)pentyl]carbamoyl]-2,3,4-trihydroxycyclohexyl]oxy-5-dodecoxy-3-hydroxycyclohexane-1-carboxylic acid
CID 90182607
2-(pentylamino)octanoic acid
CID 129188286
(2S,3S,4R,5R,6R)-3-[(2R,3R,4S,5S,6S)-6-[[5-(tert-butylamino)-5-carboxypentyl]carbamoyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-dodecoxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 135213289
(2R)-6-acetamido-2-(ethylamino)hexanoic acid
CID 89026555
2-[2-(1-carboxynonylamino)ethylamino]decanoic acid
CID 86120299
2-(dodecylamino)hexanoic acid
CID 139637216
2-(propylamino)tetradecanoic acid
CID 54527307
2-(6-methylheptylamino)hexanoic acid
CID 150739984
(2S)-2-(6-carboxyhexylamino)decanoic acid
CID 124673847
6-amino-2-(hexylamino)hexanoic acid
CID 87424914
(2S)-6-amino-2-(octylamino)hexanoic acid
CID 88516426
(2S)-5-(carbamoylamino)-2-(ethylamino)pentanoic acid
CID 22864128

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S,4S)-6-dodecoxy-4-hydroxyoxane-2-carbonyl]amino]-2-(ethylamino)hexanoic acid?
The IUPAC name of 6-[[(2S,4S)-6-dodecoxy-4-hydroxyoxane-2-carbonyl]amino]-2-(ethylamino)hexanoic acid (CID 155091997) is 6-[[(2S,4S)-6-dodecoxy-4-hydroxyoxane-2-carbonyl]amino]-2-(ethylamino)hexanoic acid.
What is the SMILES notation for 6-[[(2S,4S)-6-dodecoxy-4-hydroxyoxane-2-carbonyl]amino]-2-(ethylamino)hexanoic acid?
The canonical SMILES for 6-[[(2S,4S)-6-dodecoxy-4-hydroxyoxane-2-carbonyl]amino]-2-(ethylamino)hexanoic acid is CCCCCCCCCCCCOC1C[C@@H](O)C[C@@H](C(=O)NCCCCC(NCC)C(=O)O)O1.
What is the InChIKey of 6-[[(2S,4S)-6-dodecoxy-4-hydroxyoxane-2-carbonyl]amino]-2-(ethylamino)hexanoic acid?
The InChIKey is VARDGUAZPCKMFR-RVGROTJQSA-N. The full InChI is InChI=1S/C26H50N2O6/c1-3-5-6-7-8-9-10-11-12-15-18-33-24-20-21(29)19-23(34-24)25(30)28-17-14-13-16-22(26(31)32)27-4-2/h21-24,27,29H,3-20H2,1-2H3,(H,28,30)(H,31,32)/t21-,22?,23-,24?/m0/s1.
What are the key properties of 6-[[(2S,4S)-6-dodecoxy-4-hydroxyoxane-2-carbonyl]amino]-2-(ethylamino)hexanoic acid?
6-[[(2S,4S)-6-dodecoxy-4-hydroxyoxane-2-carbonyl]amino]-2-(ethylamino)hexanoic acid has a molecular weight of 486.69 g/mol, XLogP of 4.14, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S,4S)-6-dodecoxy-4-hydroxyoxane-2-carbonyl]amino]-2-(ethylamino)hexanoic acid is sourced from PubChem (CID 155091997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).