benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate

C26H25NO4S — CID 15670218

IUPACbenzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)Nc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H25NO4S/c1-19(28)32-18-23(16-20-8-4-2-5-9-20)25(29)27-24-14-12-22(13-15-24)26(30)31-17-21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3,(H,27,29)
InChIKeyMHAVDHQDTPFPAN-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.12
Rot. Bonds9

About benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate

benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate (PubChem CID 15670218) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

Compound Namebenzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
PubChem CID15670218
Molecular FormulaC26H25NO4S
Molecular Weight447.56 g/mol
Exact Mass447.15
IUPAC Namebenzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)Nc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H25NO4S/c1-19(28)32-18-23(16-20-8-4-2-5-9-20)25(29)27-24-14-12-22(13-15-24)26(30)31-17-21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3,(H,27,29)
InChIKeyMHAVDHQDTPFPAN-UHFFFAOYSA-N
XLogP5.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate
CID 142784837
2,2-dimethylpropanoyloxymethyl 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
CID 15670240
ethane;ethyl 4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoate
CID 145446038
4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid
CID 18984386
propan-2-yl 4-[(4-benzamidobenzoyl)oxymethyl]benzoate
CID 2199290
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
(2,3,4,5,6-pentadeuteriophenyl)methyl 2-[[(2S)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
CID 169446407
4-[[2-(acetylsulfanylmethyl)-3-(4-methoxyphenyl)propanoyl]amino]benzenesulfonic acid
CID 15120686
methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate
CID 160724491
(2S)-N-(4-acetylphenyl)-2-amino-3-phenylpropanamide
CID 14837119
3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]propane-1-sulfonic acid
CID 15120666

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate?
The IUPAC name of benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate (CID 15670218) is benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate.
What is the SMILES notation for benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate?
The canonical SMILES for benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate is CC(=O)SCC(Cc1ccccc1)C(=O)Nc1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate?
The InChIKey is MHAVDHQDTPFPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4S/c1-19(28)32-18-23(16-20-8-4-2-5-9-20)25(29)27-24-14-12-22(13-15-24)26(30)31-17-21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3,(H,27,29).
What are the key properties of benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate?
benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate has a molecular weight of 447.56 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 15670218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).