ethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate

C10H21NO2S — CID 151544436

IUPACethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate
SMILESCCN[C@@H](CCSCC)C(=O)OCC
InChIInChI=1S/C10H21NO2S/c1-4-11-9(7-8-14-6-3)10(12)13-5-2/h9,11H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyPZDPOYXSOZLSAS-VIFPVBQESA-N
MW219.35 g/mol
LogP1.67
Rot. Bonds8

About ethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate

ethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate (PubChem CID 151544436) has the molecular formula C10H21NO2S and a molecular weight of 219.35 g/mol. Its IUPAC name is ethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate
PubChem CID151544436
Molecular FormulaC10H21NO2S
Molecular Weight219.35 g/mol
Exact Mass219.13
IUPAC Nameethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate
SMILESCCN[C@@H](CCSCC)C(=O)OCC
InChIInChI=1S/C10H21NO2S/c1-4-11-9(7-8-14-6-3)10(12)13-5-2/h9,11H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyPZDPOYXSOZLSAS-VIFPVBQESA-N
XLogP1.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(ethylamino)-4-propylsulfanylbutanoate
CID 63035701
ethyl 2-(ethylamino)-4-propan-2-ylsulfanylbutanoate
CID 63033263
ethyl 2-(ethylamino)-4-(3-methylbutan-2-ylsulfanyl)butanoate
CID 107755810
ethyl 2-(cyclopropylamino)-4-ethylsulfanylbutanoate
CID 63035698
methyl 4-butylsulfanyl-2-(ethylamino)butanoate
CID 63034459
ethyl 2-(3-azidopropylamino)-4-ethylsulfanylbutanoate
CID 116504431
ethyl 4-butylsulfanyl-2-(propylamino)butanoate
CID 63034100
ethyl 2-(ethylamino)-4-methoxybutanoate
CID 63041386
ethyl 4-(dimethylamino)-2-(ethylamino)butanoate
CID 63028800
ethyl 2-(ethylamino)-4-(2-propoxyethoxy)butanoate
CID 63686784
ethyl 2-(ethylamino)-4-(1,3-oxazol-2-ylsulfanyl)butanoate
CID 106925058
ethyl 4-(2,5-difluorophenyl)sulfanyl-2-(ethylamino)butanoate
CID 63033799

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate?
The IUPAC name of ethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate (CID 151544436) is ethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate?
The canonical SMILES for ethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate is CCN[C@@H](CCSCC)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate?
The InChIKey is PZDPOYXSOZLSAS-VIFPVBQESA-N. The full InChI is InChI=1S/C10H21NO2S/c1-4-11-9(7-8-14-6-3)10(12)13-5-2/h9,11H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate?
ethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate has a molecular weight of 219.35 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate is sourced from PubChem (CID 151544436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).