(2S)-6-amino-2-(dodecylsulfonylamino)hexanoic acid

C18H38N2O4S — CID 22878838

IUPAC(2S)-6-amino-2-(dodecylsulfonylamino)hexanoic acid
SMILESCCCCCCCCCCCCS(=O)(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C18H38N2O4S/c1-2-3-4-5-6-7-8-9-10-13-16-25(23,24)20-17(18(21)22)14-11-12-15-19/h17,20H,2-16,19H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyBFILMCLEFPBTKA-KRWDZBQOSA-N
MW378.58 g/mol
LogP3.41
Rot. Bonds18

About (2S)-6-amino-2-(dodecylsulfonylamino)hexanoic acid

(2S)-6-amino-2-(dodecylsulfonylamino)hexanoic acid (PubChem CID 22878838) has the molecular formula C18H38N2O4S and a molecular weight of 378.58 g/mol. Its IUPAC name is (2S)-6-amino-2-(dodecylsulfonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(dodecylsulfonylamino)hexanoic acid
PubChem CID22878838
Molecular FormulaC18H38N2O4S
Molecular Weight378.58 g/mol
Exact Mass378.26
IUPAC Name(2S)-6-amino-2-(dodecylsulfonylamino)hexanoic acid
SMILESCCCCCCCCCCCCS(=O)(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C18H38N2O4S/c1-2-3-4-5-6-7-8-9-10-13-16-25(23,24)20-17(18(21)22)14-11-12-15-19/h17,20H,2-16,19H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyBFILMCLEFPBTKA-KRWDZBQOSA-N
XLogP3.41
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.58
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(butylsulfonylamino)pentanoic acid
CID 93252473
acetic acid;(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-(hexadecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid
CID 10170193
6-amino-2-(hexylamino)hexanoic acid
CID 87424914
(2S)-6-amino-2-(octylamino)hexanoic acid
CID 88516426
(2R)-2-(butylsulfonylamino)butanoic acid
CID 42255264
(2S)-6-amino-2-(heptadecanoylamino)hexanoic acid
CID 171116907
6-amino-2-(nonanoylamino)hexanoic acid
CID 22722100
[4-(decylsulfonylamino)-1-hydroxy-3-oxodecan-2-yl]-trihydroxyphosphanium
CID 57226090
6-amino-2-(pentylamino)hexanoic acid;azane
CID 174768521
6-amino-2-(octanoylamino)hexanoic acid;sulfane
CID 174384017
(2S)-2-(3,3,3-trifluoropropylsulfonylamino)hexanoic acid
CID 122070574
(2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]hexanoic acid
CID 107145097

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(dodecylsulfonylamino)hexanoic acid?
The IUPAC name of (2S)-6-amino-2-(dodecylsulfonylamino)hexanoic acid (CID 22878838) is (2S)-6-amino-2-(dodecylsulfonylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(dodecylsulfonylamino)hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-(dodecylsulfonylamino)hexanoic acid is CCCCCCCCCCCCS(=O)(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(dodecylsulfonylamino)hexanoic acid?
The InChIKey is BFILMCLEFPBTKA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H38N2O4S/c1-2-3-4-5-6-7-8-9-10-13-16-25(23,24)20-17(18(21)22)14-11-12-15-19/h17,20H,2-16,19H2,1H3,(H,21,22)/t17-/m0/s1.
What are the key properties of (2S)-6-amino-2-(dodecylsulfonylamino)hexanoic acid?
(2S)-6-amino-2-(dodecylsulfonylamino)hexanoic acid has a molecular weight of 378.58 g/mol, XLogP of 3.41, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(dodecylsulfonylamino)hexanoic acid is sourced from PubChem (CID 22878838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).