ethyl (2R)-2-(pentylamino)-3-sulfanylpropanoate

C10H21NO2S — CID 54435205

IUPACethyl (2R)-2-(pentylamino)-3-sulfanylpropanoate
SMILESCCCCCN[C@@H](CS)C(=O)OCC
InChIInChI=1S/C10H21NO2S/c1-3-5-6-7-11-9(8-14)10(12)13-4-2/h9,11,14H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyWKFZCJFXEYEGJU-VIFPVBQESA-N
MW219.35 g/mol
LogP1.63
Rot. Bonds8

About ethyl (2R)-2-(pentylamino)-3-sulfanylpropanoate

ethyl (2R)-2-(pentylamino)-3-sulfanylpropanoate (PubChem CID 54435205) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is ethyl (2R)-2-(pentylamino)-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(pentylamino)-3-sulfanylpropanoate
PubChem CID54435205
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Nameethyl (2R)-2-(pentylamino)-3-sulfanylpropanoate
SMILESCCCCCN[C@@H](CS)C(=O)OCC
InChIInChI=1S/C10H21NO2S/c1-3-5-6-7-11-9(8-14)10(12)13-4-2/h9,11,14H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyWKFZCJFXEYEGJU-VIFPVBQESA-N
XLogP1.63
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.63
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(pentylamino)-3-sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-(pentylamino)-3-sulfanylpropanoate (CID 54435205) is ethyl (2R)-2-(pentylamino)-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-(pentylamino)-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-(pentylamino)-3-sulfanylpropanoate is CCCCCN[C@@H](CS)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-(pentylamino)-3-sulfanylpropanoate?
The InChIKey is WKFZCJFXEYEGJU-VIFPVBQESA-N. The full InChI is InChI=1S/C10H21NO2S/c1-3-5-6-7-11-9(8-14)10(12)13-4-2/h9,11,14H,3-8H2,1-2H3/t9-/m0/s1.
What are the key properties of ethyl (2R)-2-(pentylamino)-3-sulfanylpropanoate?
ethyl (2R)-2-(pentylamino)-3-sulfanylpropanoate has a molecular weight of 219.35 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(pentylamino)-3-sulfanylpropanoate is sourced from PubChem (CID 54435205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).