2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

C20H22ClNO3S — CID 55335128

IUPAC2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)OCCc1ccccc1
InChIInChI=1S/C20H22ClNO3S/c1-26-14-12-18(22-19(23)16-9-5-6-10-17(16)21)20(24)25-13-11-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,22,23)
InChIKeyXRLTYDVQWZABSE-UHFFFAOYSA-N
MW391.92 g/mol
LogP3.98
Rot. Bonds9

About 2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate

2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (PubChem CID 55335128) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is 2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
PubChem CID55335128
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC Name2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccccc1Cl)C(=O)OCCc1ccccc1
InChIInChI=1S/C20H22ClNO3S/c1-26-14-12-18(22-19(23)16-9-5-6-10-17(16)21)20(24)25-13-11-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,22,23)
InChIKeyXRLTYDVQWZABSE-UHFFFAOYSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

hexyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 110191746
2-chloro-N-[1-[methyl(3-phenylpropyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55710317
[2-(methylcarbamoylamino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55322328
benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
2-chloro-N-[4-methylsulfanyl-1-oxo-1-(2-phenoxyethylamino)butan-2-yl]benzamide
CID 24978832
[2-(ethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 8014028
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 55322430
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 5126985
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46793403
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl (2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 29406255
propyl (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 67365199
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 46622207

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of 2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate (CID 55335128) is 2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for 2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for 2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccccc1Cl)C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is XRLTYDVQWZABSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3S/c1-26-14-12-18(22-19(23)16-9-5-6-10-17(16)21)20(24)25-13-11-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3,(H,22,23).
What are the key properties of 2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate?
2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 391.92 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 55335128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).