[2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate

C21H23NO4S — CID 142784837

IUPAC[2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1NC(=O)C(CSC(C)=O)Cc1ccccc1
InChIInChI=1S/C21H23NO4S/c1-15(23)26-13-18-10-6-7-11-20(18)22-21(25)19(14-27-16(2)24)12-17-8-4-3-5-9-17/h3-11,19H,12-14H2,1-2H3,(H,22,25)
InChIKeyIKDXCNXNWIDXNK-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.83
Rot. Bonds8

About [2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate

[2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate (PubChem CID 142784837) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is [2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate
PubChem CID142784837
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name[2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate
SMILESCC(=O)OCc1ccccc1NC(=O)C(CSC(C)=O)Cc1ccccc1
InChIInChI=1S/C21H23NO4S/c1-15(23)26-13-18-10-6-7-11-20(18)22-21(25)19(14-27-16(2)24)12-17-8-4-3-5-9-17/h3-11,19H,12-14H2,1-2H3,(H,22,25)
InChIKeyIKDXCNXNWIDXNK-UHFFFAOYSA-N
XLogP3.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
CID 15670218
3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2,5-dimethylbenzoic acid
CID 15670291
S-(2-benzyl-3-oxo-4-phenylbutyl) ethanethioate
CID 90813555
[2-(benzylamino)phenyl]methyl acetate
CID 174839989
5-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]pentanoic acid
CID 18984331
2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]ethanesulfonic acid
CID 15120658
(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
CID 169446407
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3,3-diphenylpropanoic acid
CID 87951997
4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid
CID 18984386
3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid
CID 15120666
2,2-dimethylpropanoyloxymethyl 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
CID 15670240
(2S)-5-[2-(acetyloxymethyl)anilino]-2-amino-5-oxopentanoic acid
CID 155427318

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate?
The IUPAC name of [2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate (CID 142784837) is [2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate.
What is the SMILES notation for [2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate?
The canonical SMILES for [2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate is CC(=O)OCc1ccccc1NC(=O)C(CSC(C)=O)Cc1ccccc1.
What is the InChIKey of [2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate?
The InChIKey is IKDXCNXNWIDXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-15(23)26-13-18-10-6-7-11-20(18)22-21(25)19(14-27-16(2)24)12-17-8-4-3-5-9-17/h3-11,19H,12-14H2,1-2H3,(H,22,25).
What are the key properties of [2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate?
[2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate has a molecular weight of 385.49 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 142784837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).