tridecyl (2R)-2-(methylamino)-3-sulfanylpropanoate

C17H35NO2S — CID 87068792

IUPACtridecyl (2R)-2-(methylamino)-3-sulfanylpropanoate
SMILESCCCCCCCCCCCCCOC(=O)[C@H](CS)NC
InChIInChI=1S/C17H35NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-20-17(19)16(15-21)18-2/h16,18,21H,3-15H2,1-2H3/t16-/m0/s1
InChIKeyLXDOALJBYLDEGG-INIZCTEOSA-N
MW317.54 g/mol
LogP4.36
Rot. Bonds15

About tridecyl (2R)-2-(methylamino)-3-sulfanylpropanoate

tridecyl (2R)-2-(methylamino)-3-sulfanylpropanoate (PubChem CID 87068792) has the molecular formula C17H35NO2S and a molecular weight of 317.54 g/mol. Its IUPAC name is tridecyl (2R)-2-(methylamino)-3-sulfanylpropanoate.

Molecular Properties

Compound Nametridecyl (2R)-2-(methylamino)-3-sulfanylpropanoate
PubChem CID87068792
Molecular FormulaC17H35NO2S
Molecular Weight317.54 g/mol
Exact Mass317.24
IUPAC Nametridecyl (2R)-2-(methylamino)-3-sulfanylpropanoate
SMILESCCCCCCCCCCCCCOC(=O)[C@H](CS)NC
InChIInChI=1S/C17H35NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-20-17(19)16(15-21)18-2/h16,18,21H,3-15H2,1-2H3/t16-/m0/s1
InChIKeyLXDOALJBYLDEGG-INIZCTEOSA-N
XLogP4.36
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.54
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl 2-acetamido-3-sulfanylpropanoate
CID 75292998
dodecyl (2R)-2-(acetylselanylamino)-3-sulfanylpropanoate
CID 87067717
propyl 2-(methylamino)hexadecanoate
CID 174448846
decyl 2-[[2-(2-amino-2-oxoethoxy)ethanethioyl]amino]-3-sulfanylpropanoate
CID 139699102
octyl 2-sulfanyldecanoate;stannane
CID 173438957
sodium;dodecyl (2S)-2-(methylamino)propanoate;hydride
CID 175427051
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
(1-octoxy-1-oxoheptan-2-yl)carbamic acid
CID 21259369
heptyl 2-aminopentanoate
CID 61302463
hexyl 2-methyldodecanoate
CID 174392697
heptyl (2R)-2-aminopentanoate
CID 107565724

Frequently Asked Questions

What is the IUPAC name of tridecyl (2R)-2-(methylamino)-3-sulfanylpropanoate?
The IUPAC name of tridecyl (2R)-2-(methylamino)-3-sulfanylpropanoate (CID 87068792) is tridecyl (2R)-2-(methylamino)-3-sulfanylpropanoate.
What is the SMILES notation for tridecyl (2R)-2-(methylamino)-3-sulfanylpropanoate?
The canonical SMILES for tridecyl (2R)-2-(methylamino)-3-sulfanylpropanoate is CCCCCCCCCCCCCOC(=O)[C@H](CS)NC.
What is the InChIKey of tridecyl (2R)-2-(methylamino)-3-sulfanylpropanoate?
The InChIKey is LXDOALJBYLDEGG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H35NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-20-17(19)16(15-21)18-2/h16,18,21H,3-15H2,1-2H3/t16-/m0/s1.
What are the key properties of tridecyl (2R)-2-(methylamino)-3-sulfanylpropanoate?
tridecyl (2R)-2-(methylamino)-3-sulfanylpropanoate has a molecular weight of 317.54 g/mol, XLogP of 4.36, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl (2R)-2-(methylamino)-3-sulfanylpropanoate is sourced from PubChem (CID 87068792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).