benzyl 2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate

C21H23NO4S — CID 3086546

IUPACbenzyl 2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
SMILESCC(=O)SC[C@H](Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)/t19-/m0/s1
InChIKeyODUOJXZPIYUATO-IBGZPJMESA-N
MW385.49 g/mol
LogP2.98
Rot. Bonds9

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

benzyl 2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate (PubChem CID 3086546) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is benzyl 2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
PubChem CID3086546
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Namebenzyl 2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate
SMILESCC(=O)SC[C@H](Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
InChIInChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)/t19-/m0/s1
InChIKeyODUOJXZPIYUATO-IBGZPJMESA-N
XLogP2.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.98
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-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate?
The IUPAC name of benzyl 2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate (CID 3086546) is benzyl 2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate.
What is the SMILES notation for benzyl 2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate?
The canonical SMILES for benzyl 2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate is CC(=O)SC[C@H](Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate?
The InChIKey is ODUOJXZPIYUATO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)/t19-/m0/s1.
What are the key properties of benzyl 2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate?
benzyl 2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate has a molecular weight of 385.49 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]acetate is sourced from PubChem (CID 3086546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).