6-amino-2-(octanoylamino)hexanoic acid;sulfane

C14H30N2O3S — CID 174384017

IUPAC6-amino-2-(octanoylamino)hexanoic acid;sulfane
SMILESCCCCCCCC(=O)NC(CCCCN)C(=O)O.S
InChIInChI=1S/C14H28N2O3.H2S/c1-2-3-4-5-6-10-13(17)16-12(14(18)19)9-7-8-11-15;/h12H,2-11,15H2,1H3,(H,16,17)(H,18,19);1H2
InChIKeyFXGNJGWOZMXSOR-UHFFFAOYSA-N
MW306.47 g/mol
LogP2.16
Rot. Bonds12

About 6-amino-2-(octanoylamino)hexanoic acid;sulfane

6-amino-2-(octanoylamino)hexanoic acid;sulfane (PubChem CID 174384017) has the molecular formula C14H30N2O3S and a molecular weight of 306.47 g/mol. Its IUPAC name is 6-amino-2-(octanoylamino)hexanoic acid;sulfane.

Molecular Properties

Compound Name6-amino-2-(octanoylamino)hexanoic acid;sulfane
PubChem CID174384017
Molecular FormulaC14H30N2O3S
Molecular Weight306.47 g/mol
Exact Mass306.20
IUPAC Name6-amino-2-(octanoylamino)hexanoic acid;sulfane
SMILESCCCCCCCC(=O)NC(CCCCN)C(=O)O.S
InChIInChI=1S/C14H28N2O3.H2S/c1-2-3-4-5-6-10-13(17)16-12(14(18)19)9-7-8-11-15;/h12H,2-11,15H2,1H3,(H,16,17)(H,18,19);1H2
InChIKeyFXGNJGWOZMXSOR-UHFFFAOYSA-N
XLogP2.16
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
6-amino-2-(hexanoylamino)hexanoic acid;dodecanamide
CID 174328411
(2S)-5-amino-2-(decanoylamino)pentanoic acid
CID 54420497
2-(7-aminoheptanoylamino)hexanoic acid
CID 61161785
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 53323362
(2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid
CID 87767836
(2S)-6-amino-2-(8-aminooctanoylamino)hexanoic acid
CID 118249963
6-amino-2-(6-aminohexanoylamino)hexanoic acid
CID 19028400
6-amino-2-[5-[[6-amino-2-(hexadecanoylamino)hexanoyl]amino]pentanoylamino]hexanoic acid
CID 24967835
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-(octadecanoylamino)-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 175795913
(2S)-2-(5-aminopentanoylamino)pentanoic acid
CID 103869799

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(octanoylamino)hexanoic acid;sulfane?
The IUPAC name of 6-amino-2-(octanoylamino)hexanoic acid;sulfane (CID 174384017) is 6-amino-2-(octanoylamino)hexanoic acid;sulfane.
What is the SMILES notation for 6-amino-2-(octanoylamino)hexanoic acid;sulfane?
The canonical SMILES for 6-amino-2-(octanoylamino)hexanoic acid;sulfane is CCCCCCCC(=O)NC(CCCCN)C(=O)O.S.
What is the InChIKey of 6-amino-2-(octanoylamino)hexanoic acid;sulfane?
The InChIKey is FXGNJGWOZMXSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3.H2S/c1-2-3-4-5-6-10-13(17)16-12(14(18)19)9-7-8-11-15;/h12H,2-11,15H2,1H3,(H,16,17)(H,18,19);1H2.
What are the key properties of 6-amino-2-(octanoylamino)hexanoic acid;sulfane?
6-amino-2-(octanoylamino)hexanoic acid;sulfane has a molecular weight of 306.47 g/mol, XLogP of 2.16, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(octanoylamino)hexanoic acid;sulfane is sourced from PubChem (CID 174384017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).