2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-methylbutanoic acid

C18H26N2O4S — CID 22722978

IUPAC2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCC(=O)SCCN(CCc1ccccc1)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C18H26N2O4S/c1-13(2)16(17(22)23)19-18(24)20(11-12-25-14(3)21)10-9-15-7-5-4-6-8-15/h4-8,13,16H,9-12H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyXKEBKMXBGIERKV-UHFFFAOYSA-N
MW366.48 g/mol
LogP2.63
Rot. Bonds9

About 2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-methylbutanoic acid

2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-methylbutanoic acid (PubChem CID 22722978) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-methylbutanoic acid
PubChem CID22722978
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-methylbutanoic acid
SMILESCC(=O)SCCN(CCc1ccccc1)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C18H26N2O4S/c1-13(2)16(17(22)23)19-18(24)20(11-12-25-14(3)21)10-9-15-7-5-4-6-8-15/h4-8,13,16H,9-12H2,1-3H3,(H,19,24)(H,22,23)
InChIKeyXKEBKMXBGIERKV-UHFFFAOYSA-N
XLogP2.63
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.63
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]-2-phenylacetic acid
CID 22722879
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
(2R)-2-[[benzyl(ethyl)carbamoyl]amino]-3-methylbutanoic acid
CID 79010087
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
S-[2-[[3-(4-hydroxyphenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22723083
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
(2S)-2-[bis(2-hydroxyethyl)carbamoylamino]-3-methylbutanoic acid
CID 61235989
3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid
CID 5149828
S-[2-[[methyl-[1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]carbamoyl]-(2-phenylethyl)amino]ethyl] ethanethioate
CID 22722865

Frequently Asked Questions

What is the IUPAC name of 2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-methylbutanoic acid (CID 22722978) is 2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-methylbutanoic acid is CC(=O)SCCN(CCc1ccccc1)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-methylbutanoic acid?
The InChIKey is XKEBKMXBGIERKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-13(2)16(17(22)23)19-18(24)20(11-12-25-14(3)21)10-9-15-7-5-4-6-8-15/h4-8,13,16H,9-12H2,1-3H3,(H,19,24)(H,22,23).
What are the key properties of 2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-methylbutanoic acid?
2-[[2-acetylsulfanylethyl(2-phenylethyl)carbamoyl]amino]-3-methylbutanoic acid has a molecular weight of 366.48 g/mol, XLogP of 2.63, 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]-3-methylbutanoic acid is sourced from PubChem (CID 22722978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).