[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetate

C20H21ClN2O4S — CID 7752693

IUPAC[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetate
SMILESCNC(=O)NC(=O)[C@@H](C)OC(=O)CS[C@@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O4S/c1-13(19(25)23-20(26)22-2)27-17(24)12-28-18(14-6-4-3-5-7-14)15-8-10-16(21)11-9-15/h3-11,13,18H,12H2,1-2H3,(H2,22,23,25,26)/t13-,18+/m1/s1
InChIKeyZUSYOKUQJCFTJX-ACJLOTCBSA-N
MW420.92 g/mol
LogP3.55
Rot. Bonds7

About [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetate

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetate (PubChem CID 7752693) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetate.

Molecular Properties

Compound Name[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetate
PubChem CID7752693
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetate
SMILESCNC(=O)NC(=O)[C@@H](C)OC(=O)CS[C@@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClN2O4S/c1-13(19(25)23-20(26)22-2)27-17(24)12-28-18(14-6-4-3-5-7-14)15-8-10-16(21)11-9-15/h3-11,13,18H,12H2,1-2H3,(H2,22,23,25,26)/t13-,18+/m1/s1
InChIKeyZUSYOKUQJCFTJX-ACJLOTCBSA-N
XLogP3.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetate
CID 7752701
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750869
[2-(2-acetylhydrazinyl)-2-oxoethyl] 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetate
CID 7752645
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-[bis(4-fluorophenyl)methylsulfanyl]acetate
CID 7752627
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788596
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)sulfanylacetate
CID 40619585
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylacetate
CID 8944833
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-ethylacetamide
CID 4799568
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 7841458
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-(2-hydroxypropyl)acetamide
CID 78856326
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N-[2-(methylamino)ethyl]acetamide
CID 119500116
2-[(4-chlorophenyl)-phenylmethyl]sulfanyl-N,N-dimethylacetamide
CID 112777252

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetate?
The IUPAC name of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetate (CID 7752693) is [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetate.
What is the SMILES notation for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetate?
The canonical SMILES for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetate is CNC(=O)NC(=O)[C@@H](C)OC(=O)CS[C@@H](c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetate?
The InChIKey is ZUSYOKUQJCFTJX-ACJLOTCBSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-13(19(25)23-20(26)22-2)27-17(24)12-28-18(14-6-4-3-5-7-14)15-8-10-16(21)11-9-15/h3-11,13,18H,12H2,1-2H3,(H2,22,23,25,26)/t13-,18+/m1/s1.
What are the key properties of [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetate?
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetate has a molecular weight of 420.92 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(S)-(4-chlorophenyl)-phenylmethyl]sulfanylacetate is sourced from PubChem (CID 7752693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).