methyl 2-[2-(2-benzamido-2-phenylacetyl)oxybutanoylamino]-3-benzylsulfanylpropanoate

C30H32N2O6S — CID 5147051

IUPACmethyl 2-[2-(2-benzamido-2-phenylacetyl)oxybutanoylamino]-3-benzylsulfanylpropanoate
SMILESCCC(OC(=O)C(NC(=O)c1ccccc1)c1ccccc1)C(=O)NC(CSCc1ccccc1)C(=O)OC
InChIInChI=1S/C30H32N2O6S/c1-3-25(28(34)31-24(29(35)37-2)20-39-19-21-13-7-4-8-14-21)38-30(36)26(22-15-9-5-10-16-22)32-27(33)23-17-11-6-12-18-23/h4-18,24-26H,3,19-20H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyUKYSMYSIFNPJJA-UHFFFAOYSA-N
MW548.66 g/mol
LogP4.07
Rot. Bonds13

About methyl 2-[2-(2-benzamido-2-phenylacetyl)oxybutanoylamino]-3-benzylsulfanylpropanoate

methyl 2-[2-(2-benzamido-2-phenylacetyl)oxybutanoylamino]-3-benzylsulfanylpropanoate (PubChem CID 5147051) has the molecular formula C30H32N2O6S and a molecular weight of 548.66 g/mol. Its IUPAC name is methyl 2-[2-(2-benzamido-2-phenylacetyl)oxybutanoylamino]-3-benzylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(2-benzamido-2-phenylacetyl)oxybutanoylamino]-3-benzylsulfanylpropanoate
PubChem CID5147051
Molecular FormulaC30H32N2O6S
Molecular Weight548.66 g/mol
Exact Mass548.20
IUPAC Namemethyl 2-[2-(2-benzamido-2-phenylacetyl)oxybutanoylamino]-3-benzylsulfanylpropanoate
SMILESCCC(OC(=O)C(NC(=O)c1ccccc1)c1ccccc1)C(=O)NC(CSCc1ccccc1)C(=O)OC
InChIInChI=1S/C30H32N2O6S/c1-3-25(28(34)31-24(29(35)37-2)20-39-19-21-13-7-4-8-14-21)38-30(36)26(22-15-9-5-10-16-22)32-27(33)23-17-11-6-12-18-23/h4-18,24-26H,3,19-20H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyUKYSMYSIFNPJJA-UHFFFAOYSA-N
XLogP4.07
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-(2-benzamido-2-phenylacetyl)oxybutanoylamino]-3-benzylsulfanylpropanoate with MolForge

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Related Compounds

4-oxohexan-3-yl 2-benzamido-2-phenylacetate
CID 118265046
methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 155565177
methyl (2R)-2-[[(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]butanoyl]amino]-3-benzylsulfanylpropanoate
CID 2229142
methyl (2R)-3-benzylsulfanyl-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate
CID 59050284
methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate
CID 78071346
tert-butyl (2R)-2-[[(2R)-2-amino-3-benzylsulfanylpropanoyl]amino]-3-benzylsulfanylpropanoate
CID 100928344
ethyl (2S)-2-amino-5-[[(2R)-3-benzylsulfanyl-1-[[(1S)-2-ethoxy-2-oxo-1-phenylethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 91827710
ethyl 2-amino-5-[[3-benzylsulfanyl-1-[(2-ethoxy-2-oxo-1-phenylethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 74424728
methyl (2R)-3-benzylsulfanyl-2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]propanoate
CID 7305782
methyl (2R)-2-phenyl-2-[[4-(2-phenylethynyl)benzoyl]amino]acetate
CID 71580592
methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate
CID 3679406
methyl 2-[(4-iodobenzoyl)amino]-2-phenylacetate
CID 62109861

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-benzamido-2-phenylacetyl)oxybutanoylamino]-3-benzylsulfanylpropanoate?
The IUPAC name of methyl 2-[2-(2-benzamido-2-phenylacetyl)oxybutanoylamino]-3-benzylsulfanylpropanoate (CID 5147051) is methyl 2-[2-(2-benzamido-2-phenylacetyl)oxybutanoylamino]-3-benzylsulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-(2-benzamido-2-phenylacetyl)oxybutanoylamino]-3-benzylsulfanylpropanoate?
The canonical SMILES for methyl 2-[2-(2-benzamido-2-phenylacetyl)oxybutanoylamino]-3-benzylsulfanylpropanoate is CCC(OC(=O)C(NC(=O)c1ccccc1)c1ccccc1)C(=O)NC(CSCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-[2-(2-benzamido-2-phenylacetyl)oxybutanoylamino]-3-benzylsulfanylpropanoate?
The InChIKey is UKYSMYSIFNPJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6S/c1-3-25(28(34)31-24(29(35)37-2)20-39-19-21-13-7-4-8-14-21)38-30(36)26(22-15-9-5-10-16-22)32-27(33)23-17-11-6-12-18-23/h4-18,24-26H,3,19-20H2,1-2H3,(H,31,34)(H,32,33).
What are the key properties of methyl 2-[2-(2-benzamido-2-phenylacetyl)oxybutanoylamino]-3-benzylsulfanylpropanoate?
methyl 2-[2-(2-benzamido-2-phenylacetyl)oxybutanoylamino]-3-benzylsulfanylpropanoate has a molecular weight of 548.66 g/mol, XLogP of 4.07, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-benzamido-2-phenylacetyl)oxybutanoylamino]-3-benzylsulfanylpropanoate is sourced from PubChem (CID 5147051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).