benzyl 3-[[(E)-2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]amino]propanoate

C22H23NO4S — CID 86750582

IUPACbenzyl 3-[[(E)-2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]amino]propanoate
SMILESCC(=O)SC/C(=C/c1ccccc1)C(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C22H23NO4S/c1-17(24)28-16-20(14-18-8-4-2-5-9-18)22(26)23-13-12-21(25)27-15-19-10-6-3-7-11-19/h2-11,14H,12-13,15-16H2,1H3,(H,23,26)/b20-14-
InChIKeyUVDBRMMXAFYZGT-ZHZULCJRSA-N
MW397.50 g/mol
LogP3.60
Rot. Bonds9

About benzyl 3-[[(E)-2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]amino]propanoate

benzyl 3-[[(E)-2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]amino]propanoate (PubChem CID 86750582) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is benzyl 3-[[(E)-2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[[(E)-2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]amino]propanoate
PubChem CID86750582
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Namebenzyl 3-[[(E)-2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]amino]propanoate
SMILESCC(=O)SC/C(=C/c1ccccc1)C(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C22H23NO4S/c1-17(24)28-16-20(14-18-8-4-2-5-9-18)22(26)23-13-12-21(25)27-15-19-10-6-3-7-11-19/h2-11,14H,12-13,15-16H2,1H3,(H,23,26)/b20-14-
InChIKeyUVDBRMMXAFYZGT-ZHZULCJRSA-N
XLogP3.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-[(3-acetylsulfanyl-2,2-dimethylpropanoyl)amino]propanoate
CID 139605857
benzyl 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate;hydrochloride
CID 69462227
benzyl 3-(iodosulfanylamino)propanoate
CID 145021382
methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]anilino)acetate
CID 54319892
S-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethyl] ethanethioate
CID 13336145
methyl 3-[[(E)-2,3-diphenylprop-2-enoyl]amino]propanoate
CID 102534464
benzyl 12-oxotridecanoate
CID 21035822
benzyl 3-[(3-amino-2-phenylpropanoyl)amino]propanoate
CID 54506547
benzyl 3-[[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]acetyl]amino]propanoate
CID 59404507
benzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate
CID 67890720
CID 59270509
CID 59270509
benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate
CID 24978272

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(E)-2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]amino]propanoate?
The IUPAC name of benzyl 3-[[(E)-2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]amino]propanoate (CID 86750582) is benzyl 3-[[(E)-2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]amino]propanoate.
What is the SMILES notation for benzyl 3-[[(E)-2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]amino]propanoate?
The canonical SMILES for benzyl 3-[[(E)-2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]amino]propanoate is CC(=O)SC/C(=C/c1ccccc1)C(=O)NCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[[(E)-2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]amino]propanoate?
The InChIKey is UVDBRMMXAFYZGT-ZHZULCJRSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-17(24)28-16-20(14-18-8-4-2-5-9-18)22(26)23-13-12-21(25)27-15-19-10-6-3-7-11-19/h2-11,14H,12-13,15-16H2,1H3,(H,23,26)/b20-14-.
What are the key properties of benzyl 3-[[(E)-2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]amino]propanoate?
benzyl 3-[[(E)-2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]amino]propanoate has a molecular weight of 397.50 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(E)-2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]amino]propanoate is sourced from PubChem (CID 86750582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).