ethyl 2-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylacetate

C15H21NO4S — CID 8604589

IUPACethyl 2-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylacetate
SMILESCCOC(=O)CS[C@@H](C)C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C15H21NO4S/c1-4-20-14(17)10-21-11(2)15(18)16-9-12-5-7-13(19-3)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyJHLKBJUPXGVWLF-NSHDSACASA-N
MW311.40 g/mol
LogP2.00
Rot. Bonds8

About ethyl 2-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylacetate

ethyl 2-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylacetate (PubChem CID 8604589) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylacetate
PubChem CID8604589
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Nameethyl 2-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylacetate
SMILESCCOC(=O)CS[C@@H](C)C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C15H21NO4S/c1-4-20-14(17)10-21-11(2)15(18)16-9-12-5-7-13(19-3)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyJHLKBJUPXGVWLF-NSHDSACASA-N
XLogP2.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl]sulfanylacetate
CID 9445287
2-[(4-bromophenyl)methylsulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 4885088
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7953626
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]propanamide
CID 22690461
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[(4-methylphenyl)methyl]propanamide
CID 9063465
(2S)-2-hydroxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 175748311
N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 2897100
(2S)-N-[(4-methoxyphenyl)methyl]-2-phenylsulfanylpropanamide
CID 6543556
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 22690639
(2R)-N-[(4-methoxyphenyl)methyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylpropanamide
CID 7468528
(2S)-N-[(4-methoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 2085992
ethyl 4-amino-2-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 17401982

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylacetate (CID 8604589) is ethyl 2-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylacetate is CCOC(=O)CS[C@@H](C)C(=O)NCc1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylacetate?
The InChIKey is JHLKBJUPXGVWLF-NSHDSACASA-N. The full InChI is InChI=1S/C15H21NO4S/c1-4-20-14(17)10-21-11(2)15(18)16-9-12-5-7-13(19-3)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H,16,18)/t11-/m0/s1.
What are the key properties of ethyl 2-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylacetate?
ethyl 2-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylacetate has a molecular weight of 311.40 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]sulfanylacetate is sourced from PubChem (CID 8604589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).