benzyl 3-[(3-acetylsulfanyl-2,2-dimethylpropanoyl)amino]propanoate

C17H23NO4S — CID 139605857

IUPACbenzyl 3-[(3-acetylsulfanyl-2,2-dimethylpropanoyl)amino]propanoate
SMILESCC(=O)SCC(C)(C)C(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO4S/c1-13(19)23-12-17(2,3)16(21)18-10-9-15(20)22-11-14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3,(H,18,21)
InChIKeyATVOKMYNZJAOBE-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.54
Rot. Bonds8

About benzyl 3-[(3-acetylsulfanyl-2,2-dimethylpropanoyl)amino]propanoate

benzyl 3-[(3-acetylsulfanyl-2,2-dimethylpropanoyl)amino]propanoate (PubChem CID 139605857) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is benzyl 3-[(3-acetylsulfanyl-2,2-dimethylpropanoyl)amino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[(3-acetylsulfanyl-2,2-dimethylpropanoyl)amino]propanoate
PubChem CID139605857
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Namebenzyl 3-[(3-acetylsulfanyl-2,2-dimethylpropanoyl)amino]propanoate
SMILESCC(=O)SCC(C)(C)C(=O)NCCC(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO4S/c1-13(19)23-12-17(2,3)16(21)18-10-9-15(20)22-11-14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3,(H,18,21)
InChIKeyATVOKMYNZJAOBE-UHFFFAOYSA-N
XLogP2.54
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.54
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

benzyl 3-[[(E)-2-(acetylsulfanylmethyl)-3-phenylprop-2-enoyl]amino]propanoate
CID 86750582
benzyl 3-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoate;hydrochloride
CID 69462227
benzyl 3-(iodosulfanylamino)propanoate
CID 145021382
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CID 175453126
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benzyl 3-[(3-amino-2-phenylpropanoyl)amino]propanoate
CID 54506547
benzyl 4-[[(2S)-2-amino-3,3-dimethylbutyl]amino]-3,3-dimethyl-4-oxobutanoate
CID 59630670
benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 158050114
CID 59270509
CID 59270509
benzyl 3-(2-aminoanilino)propanoate
CID 134162303
benzyl 4-(2-acetamidoacetyl)oxybutanoate
CID 126720868
1-O-benzyl 4-O-(methylsulfanylmethyl) butanedioate
CID 71377302

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(3-acetylsulfanyl-2,2-dimethylpropanoyl)amino]propanoate?
The IUPAC name of benzyl 3-[(3-acetylsulfanyl-2,2-dimethylpropanoyl)amino]propanoate (CID 139605857) is benzyl 3-[(3-acetylsulfanyl-2,2-dimethylpropanoyl)amino]propanoate.
What is the SMILES notation for benzyl 3-[(3-acetylsulfanyl-2,2-dimethylpropanoyl)amino]propanoate?
The canonical SMILES for benzyl 3-[(3-acetylsulfanyl-2,2-dimethylpropanoyl)amino]propanoate is CC(=O)SCC(C)(C)C(=O)NCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[(3-acetylsulfanyl-2,2-dimethylpropanoyl)amino]propanoate?
The InChIKey is ATVOKMYNZJAOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-13(19)23-12-17(2,3)16(21)18-10-9-15(20)22-11-14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3,(H,18,21).
What are the key properties of benzyl 3-[(3-acetylsulfanyl-2,2-dimethylpropanoyl)amino]propanoate?
benzyl 3-[(3-acetylsulfanyl-2,2-dimethylpropanoyl)amino]propanoate has a molecular weight of 337.44 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(3-acetylsulfanyl-2,2-dimethylpropanoyl)amino]propanoate is sourced from PubChem (CID 139605857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).