[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate

C20H21ClN2O4S — CID 7790661

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESCC(C)[C@H](OC(=O)c1cccc(CSc2ccc(Cl)cc2)c1)C(=O)NC(N)=O
InChIInChI=1S/C20H21ClN2O4S/c1-12(2)17(18(24)23-20(22)26)27-19(25)14-5-3-4-13(10-14)11-28-16-8-6-15(21)7-9-16/h3-10,12,17H,11H2,1-2H3,(H3,22,23,24,26)/t17-/m0/s1
InChIKeyHDIYCHVRVSLWRX-KRWDZBQOSA-N
MW420.92 g/mol
LogP4.01
Rot. Bonds7

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate (PubChem CID 7790661) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate
PubChem CID7790661
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate
SMILESCC(C)[C@H](OC(=O)c1cccc(CSc2ccc(Cl)cc2)c1)C(=O)NC(N)=O
InChIInChI=1S/C20H21ClN2O4S/c1-12(2)17(18(24)23-20(22)26)27-19(25)14-5-3-4-13(10-14)11-28-16-8-6-15(21)7-9-16/h3-10,12,17H,11H2,1-2H3,(H3,22,23,24,26)/t17-/m0/s1
InChIKeyHDIYCHVRVSLWRX-KRWDZBQOSA-N
XLogP4.01
TPSA98.49 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 ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate with MolForge

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7790658
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(2-amino-2-oxoethoxy)benzoate
CID 55567972
[2-(2-methoxyethylamino)-2-oxoethyl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7790646
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2,4-dichlorobenzoate
CID 7873069
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(propylsulfamoyl)benzoate
CID 7536967
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-fluorophenyl)methoxy]benzoate
CID 46816794
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 46790569
3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzohydrazide
CID 63581336
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate
CID 7866412
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 18080365
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-phenylbenzoate
CID 18080375
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563884

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate (CID 7790661) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate is CC(C)[C@H](OC(=O)c1cccc(CSc2ccc(Cl)cc2)c1)C(=O)NC(N)=O.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate?
The InChIKey is HDIYCHVRVSLWRX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-12(2)17(18(24)23-20(22)26)27-19(25)14-5-3-4-13(10-14)11-28-16-8-6-15(21)7-9-16/h3-10,12,17H,11H2,1-2H3,(H3,22,23,24,26)/t17-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate has a molecular weight of 420.92 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate is sourced from PubChem (CID 7790661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).