[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(4-methylphenyl)sulfanylpropanoate

C22H25NO3S — CID 8854948

IUPAC[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C22H25NO3S/c1-16-9-11-18(12-10-16)27-14-13-22(25)26-15-21(24)23-20-8-4-6-17-5-2-3-7-19(17)20/h2-3,5,7,9-12,20H,4,6,8,13-15H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyWHYRMLKEFNIOKU-FQEVSTJZSA-N
MW383.51 g/mol
LogP4.21
Rot. Bonds7

About [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(4-methylphenyl)sulfanylpropanoate

[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 8854948) has the molecular formula C22H25NO3S and a molecular weight of 383.51 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID8854948
Molecular FormulaC22H25NO3S
Molecular Weight383.51 g/mol
Exact Mass383.16
IUPAC Name[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C22H25NO3S/c1-16-9-11-18(12-10-16)27-14-13-22(25)26-15-21(24)23-20-8-4-6-17-5-2-3-7-19(17)20/h2-3,5,7,9-12,20H,4,6,8,13-15H2,1H3,(H,23,24)/t20-/m0/s1
InChIKeyWHYRMLKEFNIOKU-FQEVSTJZSA-N
XLogP4.21
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(4-methylphenyl)sulfanylpropanoate with MolForge

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Related Compounds

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-oxopentanoate
CID 8613358
3-(4-chlorophenyl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7919825
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7352779
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 55375282
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-phenoxybutanoate
CID 7185712
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(3,5-dimethylphenoxy)acetate
CID 8911653
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyclopentylacetate
CID 23848552
ethyl 4-oxo-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoate
CID 7837641
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 4-(4-methoxyphenoxy)butanoate
CID 4877490
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (3S)-3-phenylbutanoate
CID 7227571
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2521262
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871206

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(4-methylphenyl)sulfanylpropanoate (CID 8854948) is [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(SCCC(=O)OCC(=O)N[C@H]2CCCc3ccccc32)cc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is WHYRMLKEFNIOKU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25NO3S/c1-16-9-11-18(12-10-16)27-14-13-22(25)26-15-21(24)23-20-8-4-6-17-5-2-3-7-19(17)20/h2-3,5,7,9-12,20H,4,6,8,13-15H2,1H3,(H,23,24)/t20-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(4-methylphenyl)sulfanylpropanoate?
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 383.51 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 8854948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).