2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-2-phenylacetic acid

C21H24N2O4S — CID 22722879

IUPAC2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-2-phenylacetic acid
SMILESCC(=O)SCCN(CCc1ccccc1)C(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C21H24N2O4S/c1-16(24)28-15-14-23(13-12-17-8-4-2-5-9-17)21(27)22-19(20(25)26)18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,27)(H,25,26)
InChIKeyCDHFGJWBIURWEV-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.35
Rot. Bonds9

About 2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-2-phenylacetic acid

2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-2-phenylacetic acid (PubChem CID 22722879) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-2-phenylacetic acid
PubChem CID22722879
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-2-phenylacetic acid
SMILESCC(=O)SCCN(CCc1ccccc1)C(=O)NC(C(=O)O)c1ccccc1
InChIInChI=1S/C21H24N2O4S/c1-16(24)28-15-14-23(13-12-17-8-4-2-5-9-17)21(27)22-19(20(25)26)18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,27)(H,25,26)
InChIKeyCDHFGJWBIURWEV-UHFFFAOYSA-N
XLogP3.35
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 22722978
S-[2-[[1-(4-methylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22722809
S-[2-[[(2R)-3-acetylsulfanyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 59923465
S-[2-[[1-(4-methylpiperazin-1-yl)-3-methylsulfanyl-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22723049
S-[2-[[3-(4-chlorophenyl)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22723347
(2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-7-phenylheptanoyl]amino]-2-phenylacetic acid
CID 139831324
S-[2-[[3-(4-hydroxyphenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22723083
2-[[acetyl(benzyl)carbamoyl]amino]-2-phenylacetic acid
CID 21444742
S-(3-phenylpropyl) ethanethioate
CID 11008825
S-[2-[[3-(4-nitrophenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22722740
(2R)-2-(dimethylcarbamoylamino)-2-phenylacetic acid
CID 59166508
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-phenylacetic acid
CID 107481648

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-2-phenylacetic acid (CID 22722879) is 2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-2-phenylacetic acid is CC(=O)SCCN(CCc1ccccc1)C(=O)NC(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-2-phenylacetic acid?
The InChIKey is CDHFGJWBIURWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-16(24)28-15-14-23(13-12-17-8-4-2-5-9-17)21(27)22-19(20(25)26)18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-2-phenylacetic acid?
2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-2-phenylacetic acid has a molecular weight of 400.50 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 22722879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).