2,2-dimethylpropanoyloxymethyl 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate

C25H29NO6S — CID 15670240

IUPAC2,2-dimethylpropanoyloxymethyl 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)Nc1cccc(C(=O)OCOC(=O)C(C)(C)C)c1
InChIInChI=1S/C25H29NO6S/c1-17(27)33-15-20(13-18-9-6-5-7-10-18)22(28)26-21-12-8-11-19(14-21)23(29)31-16-32-24(30)25(2,3)4/h5-12,14,20H,13,15-16H2,1-4H3,(H,26,28)
InChIKeyZXNIVNGSCMCWSG-UHFFFAOYSA-N
MW471.58 g/mol
LogP4.47
Rot. Bonds9

About 2,2-dimethylpropanoyloxymethyl 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate

2,2-dimethylpropanoyloxymethyl 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate (PubChem CID 15670240) has the molecular formula C25H29NO6S and a molecular weight of 471.58 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
PubChem CID15670240
Molecular FormulaC25H29NO6S
Molecular Weight471.58 g/mol
Exact Mass471.17
IUPAC Name2,2-dimethylpropanoyloxymethyl 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
SMILESCC(=O)SCC(Cc1ccccc1)C(=O)Nc1cccc(C(=O)OCOC(=O)C(C)(C)C)c1
InChIInChI=1S/C25H29NO6S/c1-17(27)33-15-20(13-18-9-6-5-7-10-18)22(28)26-21-12-8-11-19(14-21)23(29)31-16-32-24(30)25(2,3)4/h5-12,14,20H,13,15-16H2,1-4H3,(H,26,28)
InChIKeyZXNIVNGSCMCWSG-UHFFFAOYSA-N
XLogP4.47
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropanoyloxymethyl 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate with MolForge

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Related Compounds

benzyl 4-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate
CID 15670218
4-[3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]butanoic acid
CID 18984386
3-[[2-benzyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]sulfanylpropanoyl]amino]benzoic acid
CID 15670286
[2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]phenyl]methyl acetate
CID 142784837
3-[[2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoyl]amino]benzenesulfonic acid
CID 15120680
S-(3-anilino-2-benzyl-3-oxopropyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate
CID 57174560
3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-2,5-dimethylbenzoic acid
CID 15670291
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901
3-[(2-benzyl-3-butanoylsulfanylpropanoyl)amino]-5-methylbenzoic acid
CID 15670317
(2S)-2-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-anilinopentanedioic acid
CID 18645306
ethyl 3-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]benzoate
CID 103929675
(2S)-N-(3-acetamidophenyl)-2-amino-3-phenylpropanamide
CID 22691247

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate (CID 15670240) is 2,2-dimethylpropanoyloxymethyl 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate is CC(=O)SCC(Cc1ccccc1)C(=O)Nc1cccc(C(=O)OCOC(=O)C(C)(C)C)c1.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate?
The InChIKey is ZXNIVNGSCMCWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6S/c1-17(27)33-15-20(13-18-9-6-5-7-10-18)22(28)26-21-12-8-11-19(14-21)23(29)31-16-32-24(30)25(2,3)4/h5-12,14,20H,13,15-16H2,1-4H3,(H,26,28).
What are the key properties of 2,2-dimethylpropanoyloxymethyl 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate?
2,2-dimethylpropanoyloxymethyl 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate has a molecular weight of 471.58 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 15670240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).