ethyl (2S)-4-[bis(prop-2-enyl)amino]-4-oxo-2-phenylsulfanylbutanoate

C18H23NO3S — CID 101262823

IUPACethyl (2S)-4-[bis(prop-2-enyl)amino]-4-oxo-2-phenylsulfanylbutanoate
SMILESC=CCN(CC=C)C(=O)C[C@H](Sc1ccccc1)C(=O)OCC
InChIInChI=1S/C18H23NO3S/c1-4-12-19(13-5-2)17(20)14-16(18(21)22-6-3)23-15-10-8-7-9-11-15/h4-5,7-11,16H,1-2,6,12-14H2,3H3/t16-/m0/s1
InChIKeyRSHOIXLZLLENKW-INIZCTEOSA-N
MW333.45 g/mol
LogP3.30
Rot. Bonds10

About ethyl (2S)-4-[bis(prop-2-enyl)amino]-4-oxo-2-phenylsulfanylbutanoate

ethyl (2S)-4-[bis(prop-2-enyl)amino]-4-oxo-2-phenylsulfanylbutanoate (PubChem CID 101262823) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is ethyl (2S)-4-[bis(prop-2-enyl)amino]-4-oxo-2-phenylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-4-[bis(prop-2-enyl)amino]-4-oxo-2-phenylsulfanylbutanoate
PubChem CID101262823
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Nameethyl (2S)-4-[bis(prop-2-enyl)amino]-4-oxo-2-phenylsulfanylbutanoate
SMILESC=CCN(CC=C)C(=O)C[C@H](Sc1ccccc1)C(=O)OCC
InChIInChI=1S/C18H23NO3S/c1-4-12-19(13-5-2)17(20)14-16(18(21)22-6-3)23-15-10-8-7-9-11-15/h4-5,7-11,16H,1-2,6,12-14H2,3H3/t16-/m0/s1
InChIKeyRSHOIXLZLLENKW-INIZCTEOSA-N
XLogP3.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 53443199
ethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate
CID 10337847
ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955
2,4-dimethylpentan-3-yl (2S)-4-methyl-2-phenylsulfanylpent-4-enoate
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CID 104898275
(2R)-2-amino-N-ethyl-2-phenyl-N-prop-2-enylacetamide
CID 81426075
3,3-dimethoxy-2-phenylsulfanyl-N-prop-2-enylpropanamide
CID 53350098
3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid
CID 83038475
ethyl (2R,3R)-3-[bis(prop-2-enyl)amino]-2-hydroxy-3-phenylpropanoate
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CID 11748151

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-[bis(prop-2-enyl)amino]-4-oxo-2-phenylsulfanylbutanoate?
The IUPAC name of ethyl (2S)-4-[bis(prop-2-enyl)amino]-4-oxo-2-phenylsulfanylbutanoate (CID 101262823) is ethyl (2S)-4-[bis(prop-2-enyl)amino]-4-oxo-2-phenylsulfanylbutanoate.
What is the SMILES notation for ethyl (2S)-4-[bis(prop-2-enyl)amino]-4-oxo-2-phenylsulfanylbutanoate?
The canonical SMILES for ethyl (2S)-4-[bis(prop-2-enyl)amino]-4-oxo-2-phenylsulfanylbutanoate is C=CCN(CC=C)C(=O)C[C@H](Sc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-4-[bis(prop-2-enyl)amino]-4-oxo-2-phenylsulfanylbutanoate?
The InChIKey is RSHOIXLZLLENKW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-4-12-19(13-5-2)17(20)14-16(18(21)22-6-3)23-15-10-8-7-9-11-15/h4-5,7-11,16H,1-2,6,12-14H2,3H3/t16-/m0/s1.
What are the key properties of ethyl (2S)-4-[bis(prop-2-enyl)amino]-4-oxo-2-phenylsulfanylbutanoate?
ethyl (2S)-4-[bis(prop-2-enyl)amino]-4-oxo-2-phenylsulfanylbutanoate has a molecular weight of 333.45 g/mol, XLogP of 3.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-[bis(prop-2-enyl)amino]-4-oxo-2-phenylsulfanylbutanoate is sourced from PubChem (CID 101262823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).