benzyl 2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]acetate

C22H25NO4S — CID 10000998

IUPACbenzyl 2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]acetate
SMILESCC(=O)SCC(C(=O)NCC(=O)OCc1ccccc1)C(C)c1ccccc1
InChIInChI=1S/C22H25NO4S/c1-16(19-11-7-4-8-12-19)20(15-28-17(2)24)22(26)23-13-21(25)27-14-18-9-5-3-6-10-18/h3-12,16,20H,13-15H2,1-2H3,(H,23,26)
InChIKeyJKNKIERNRHMTPX-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.55
Rot. Bonds9

About benzyl 2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]acetate

benzyl 2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]acetate (PubChem CID 10000998) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is benzyl 2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]acetate
PubChem CID10000998
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Namebenzyl 2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]acetate
SMILESCC(=O)SCC(C(=O)NCC(=O)OCc1ccccc1)C(C)c1ccccc1
InChIInChI=1S/C22H25NO4S/c1-16(19-11-7-4-8-12-19)20(15-28-17(2)24)22(26)23-13-21(25)27-14-18-9-5-3-6-10-18/h3-12,16,20H,13-15H2,1-2H3,(H,23,26)
InChIKeyJKNKIERNRHMTPX-UHFFFAOYSA-N
XLogP3.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]acetate (CID 10000998) is benzyl 2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]acetate is CC(=O)SCC(C(=O)NCC(=O)OCc1ccccc1)C(C)c1ccccc1.
What is the InChIKey of benzyl 2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]acetate?
The InChIKey is JKNKIERNRHMTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-16(19-11-7-4-8-12-19)20(15-28-17(2)24)22(26)23-13-21(25)27-14-18-9-5-3-6-10-18/h3-12,16,20H,13-15H2,1-2H3,(H,23,26).
What are the key properties of benzyl 2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]acetate?
benzyl 2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]acetate has a molecular weight of 399.51 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2-(acetylsulfanylmethyl)-3-phenylbutanoyl]amino]acetate is sourced from PubChem (CID 10000998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).