dodecyl (2R)-2-(acetylselanylamino)-3-sulfanylpropanoate

C17H33NO3SSe — CID 87067717

IUPACdodecyl (2R)-2-(acetylselanylamino)-3-sulfanylpropanoate
SMILESCCCCCCCCCCCCOC(=O)[C@H](CS)N[Se]C(C)=O
InChIInChI=1S/C17H33NO3SSe/c1-3-4-5-6-7-8-9-10-11-12-13-21-17(20)16(14-22)18-23-15(2)19/h16,18,22H,3-14H2,1-2H3/t16-/m0/s1
InChIKeyBQOXPNMAZAWMCH-INIZCTEOSA-N
MW410.48 g/mol
LogP3.50
Rot. Bonds16

About dodecyl (2R)-2-(acetylselanylamino)-3-sulfanylpropanoate

dodecyl (2R)-2-(acetylselanylamino)-3-sulfanylpropanoate (PubChem CID 87067717) has the molecular formula C17H33NO3SSe and a molecular weight of 410.48 g/mol. Its IUPAC name is dodecyl (2R)-2-(acetylselanylamino)-3-sulfanylpropanoate.

Molecular Properties

Compound Namedodecyl (2R)-2-(acetylselanylamino)-3-sulfanylpropanoate
PubChem CID87067717
Molecular FormulaC17H33NO3SSe
Molecular Weight410.48 g/mol
Exact Mass411.13
IUPAC Namedodecyl (2R)-2-(acetylselanylamino)-3-sulfanylpropanoate
SMILESCCCCCCCCCCCCOC(=O)[C@H](CS)N[Se]C(C)=O
InChIInChI=1S/C17H33NO3SSe/c1-3-4-5-6-7-8-9-10-11-12-13-21-17(20)16(14-22)18-23-15(2)19/h16,18,22H,3-14H2,1-2H3/t16-/m0/s1
InChIKeyBQOXPNMAZAWMCH-INIZCTEOSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

octyl 2-acetamido-3-sulfanylpropanoate
CID 75292998
tridecyl (2R)-2-(methylamino)-3-sulfanylpropanoate
CID 87068792
dodecyl (2R)-2-acetamido-3-selanylpropanoate
CID 154057509
octyl (2S)-2-acetamido-4-methylpentanoate
CID 176909899
decyl 2-[[2-(2-amino-2-oxoethoxy)ethanethioyl]amino]-3-sulfanylpropanoate
CID 139699102
3-methoxypropyl (2R)-2-acetamido-3-sulfanylpropanoate
CID 107775731
(1-octoxy-1-oxoheptan-2-yl)carbamic acid
CID 21259369
octyl 2-sulfanyldecanoate;stannane
CID 173438957
pentadecyl 2-(methoxycarbonylamino)octanoate
CID 91726033
heptyl 2-(butoxycarbonylamino)octanoate
CID 91734808
octadecyl 2-(ethoxycarbonylamino)hexanoate
CID 91723081
(3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid
CID 138521163

Frequently Asked Questions

What is the IUPAC name of dodecyl (2R)-2-(acetylselanylamino)-3-sulfanylpropanoate?
The IUPAC name of dodecyl (2R)-2-(acetylselanylamino)-3-sulfanylpropanoate (CID 87067717) is dodecyl (2R)-2-(acetylselanylamino)-3-sulfanylpropanoate.
What is the SMILES notation for dodecyl (2R)-2-(acetylselanylamino)-3-sulfanylpropanoate?
The canonical SMILES for dodecyl (2R)-2-(acetylselanylamino)-3-sulfanylpropanoate is CCCCCCCCCCCCOC(=O)[C@H](CS)N[Se]C(C)=O.
What is the InChIKey of dodecyl (2R)-2-(acetylselanylamino)-3-sulfanylpropanoate?
The InChIKey is BQOXPNMAZAWMCH-INIZCTEOSA-N. The full InChI is InChI=1S/C17H33NO3SSe/c1-3-4-5-6-7-8-9-10-11-12-13-21-17(20)16(14-22)18-23-15(2)19/h16,18,22H,3-14H2,1-2H3/t16-/m0/s1.
What are the key properties of dodecyl (2R)-2-(acetylselanylamino)-3-sulfanylpropanoate?
dodecyl (2R)-2-(acetylselanylamino)-3-sulfanylpropanoate has a molecular weight of 410.48 g/mol, XLogP of 3.50, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl (2R)-2-(acetylselanylamino)-3-sulfanylpropanoate is sourced from PubChem (CID 87067717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).