[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate

C22H25NO4S — CID 8551310

IUPAC[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)OCC(=O)N(C)[C@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C22H25NO4S/c1-23(20-9-5-7-16-6-3-4-8-19(16)20)21(24)14-27-22(25)15-28-18-12-10-17(26-2)11-13-18/h3-4,6,8,10-13,20H,5,7,9,14-15H2,1-2H3/t20-/m0/s1
InChIKeyKIHQDTIYDDHAAX-FQEVSTJZSA-N
MW399.51 g/mol
LogP3.87
Rot. Bonds7

About [2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate

[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate (PubChem CID 8551310) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is [2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
PubChem CID8551310
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
SMILESCOc1ccc(SCC(=O)OCC(=O)N(C)[C@H]2CCCc3ccccc32)cc1
InChIInChI=1S/C22H25NO4S/c1-23(20-9-5-7-16-6-3-4-8-19(16)20)21(24)14-27-22(25)15-28-18-12-10-17(26-2)11-13-18/h3-4,6,8,10-13,20H,5,7,9,14-15H2,1-2H3/t20-/m0/s1
InChIKeyKIHQDTIYDDHAAX-FQEVSTJZSA-N
XLogP3.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
CID 9485133
2-(2-methoxyethoxy)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 103601646
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9456069
[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985377
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-(4-methoxyphenyl)-N-methylacetamide
CID 52557701
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 55364946
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8550327
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 55366782
ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927498
[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624932
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 55366794

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The IUPAC name of [2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate (CID 8551310) is [2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate.
What is the SMILES notation for [2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The canonical SMILES for [2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate is COc1ccc(SCC(=O)OCC(=O)N(C)[C@H]2CCCc3ccccc32)cc1.
What is the InChIKey of [2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate?
The InChIKey is KIHQDTIYDDHAAX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-23(20-9-5-7-16-6-3-4-8-19(16)20)21(24)14-27-22(25)15-28-18-12-10-17(26-2)11-13-18/h3-4,6,8,10-13,20H,5,7,9,14-15H2,1-2H3/t20-/m0/s1.
What are the key properties of [2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate?
[2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate has a molecular weight of 399.51 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate is sourced from PubChem (CID 8551310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).