[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

C21H22N2O4S — CID 7597072

IUPAC[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)CSc1ccc2c(c1)CCC2)c1ccccc1
InChIInChI=1S/C21H22N2O4S/c1-22-21(26)23-20(25)19(15-6-3-2-4-7-15)27-18(24)13-28-17-11-10-14-8-5-9-16(14)12-17/h2-4,6-7,10-12,19H,5,8-9,13H2,1H3,(H2,22,23,25,26)/t19-/m0/s1
InChIKeyARYMHGCJUWUANS-IBGZPJMESA-N
MW398.48 g/mol
LogP3.01
Rot. Bonds6

About [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (PubChem CID 7597072) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.

Molecular Properties

Compound Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
PubChem CID7597072
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)CSc1ccc2c(c1)CCC2)c1ccccc1
InChIInChI=1S/C21H22N2O4S/c1-22-21(26)23-20(25)19(15-6-3-2-4-7-15)27-18(24)13-28-17-11-10-14-8-5-9-16(14)12-17/h2-4,6-7,10-12,19H,5,8-9,13H2,1H3,(H2,22,23,25,26)/t19-/m0/s1
InChIKeyARYMHGCJUWUANS-IBGZPJMESA-N
XLogP3.01
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795814
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676495
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229689
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate
CID 7722501
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836399
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 7776199
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (3R)-3-phenylbutanoate
CID 7228141
[(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
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010623
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 46629694
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8724943

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (CID 7597072) is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.
What is the SMILES notation for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The canonical SMILES for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is CNC(=O)NC(=O)[C@@H](OC(=O)CSc1ccc2c(c1)CCC2)c1ccccc1.
What is the InChIKey of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The InChIKey is ARYMHGCJUWUANS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-22-21(26)23-20(25)19(15-6-3-2-4-7-15)27-18(24)13-28-17-11-10-14-8-5-9-16(14)12-17/h2-4,6-7,10-12,19H,5,8-9,13H2,1H3,(H2,22,23,25,26)/t19-/m0/s1.
What are the key properties of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate has a molecular weight of 398.48 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is sourced from PubChem (CID 7597072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).