[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

C23H27NO4S — CID 9309142

IUPAC[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
SMILESCOc1ccc(CCNC(=O)[C@H](C)OC(=O)CSc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C23H27NO4S/c1-16(23(26)24-13-12-17-6-9-20(27-2)10-7-17)28-22(25)15-29-21-11-8-18-4-3-5-19(18)14-21/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyBWYMJFMQFYLCPZ-INIZCTEOSA-N
MW413.54 g/mol
LogP3.57
Rot. Bonds9

About [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (PubChem CID 9309142) has the molecular formula C23H27NO4S and a molecular weight of 413.54 g/mol. Its IUPAC name is [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.

Molecular Properties

Compound Name[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
PubChem CID9309142
Molecular FormulaC23H27NO4S
Molecular Weight413.54 g/mol
Exact Mass413.17
IUPAC Name[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
SMILESCOc1ccc(CCNC(=O)[C@H](C)OC(=O)CSc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C23H27NO4S/c1-16(23(26)24-13-12-17-6-9-20(27-2)10-7-17)28-22(25)15-29-21-11-8-18-4-3-5-19(18)14-21/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyBWYMJFMQFYLCPZ-INIZCTEOSA-N
XLogP3.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596756
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549828
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596825
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596397
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597323
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597294
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9309169
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 9309141
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999023
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7578462
(2S)-N-[3-(4-methoxyphenyl)propyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 100566149
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 46629694

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The IUPAC name of [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (CID 9309142) is [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.
What is the SMILES notation for [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The canonical SMILES for [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is COc1ccc(CCNC(=O)[C@H](C)OC(=O)CSc2ccc3c(c2)CCC3)cc1.
What is the InChIKey of [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The InChIKey is BWYMJFMQFYLCPZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27NO4S/c1-16(23(26)24-13-12-17-6-9-20(27-2)10-7-17)28-22(25)15-29-21-11-8-18-4-3-5-19(18)14-21/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,24,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate has a molecular weight of 413.54 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is sourced from PubChem (CID 9309142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).