methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate

C26H29NO9S — CID 78071346

IUPACmethyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate
SMILESCOC(=O)C(CSCc1ccccc1)NC(=O)C(Cc1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O
InChIInChI=1S/C26H29NO9S/c1-16(28)34-22-11-10-20(12-23(22)35-17(2)29)13-24(36-18(3)30)25(31)27-21(26(32)33-4)15-37-14-19-8-6-5-7-9-19/h5-12,21,24H,13-15H2,1-4H3,(H,27,31)
InChIKeyNXOLVCWNMJCYBQ-UHFFFAOYSA-N
MW531.58 g/mol
LogP2.60
Rot. Bonds12

About methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate

methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate (PubChem CID 78071346) has the molecular formula C26H29NO9S and a molecular weight of 531.58 g/mol. Its IUPAC name is methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate
PubChem CID78071346
Molecular FormulaC26H29NO9S
Molecular Weight531.58 g/mol
Exact Mass531.16
IUPAC Namemethyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate
SMILESCOC(=O)C(CSCc1ccccc1)NC(=O)C(Cc1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O
InChIInChI=1S/C26H29NO9S/c1-16(28)34-22-11-10-20(12-23(22)35-17(2)29)13-24(36-18(3)30)25(31)27-21(26(32)33-4)15-37-14-19-8-6-5-7-9-19/h5-12,21,24H,13-15H2,1-4H3,(H,27,31)
InChIKeyNXOLVCWNMJCYBQ-UHFFFAOYSA-N
XLogP2.60
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788073
methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-2-benzylsulfanylpropanoate
CID 141329586
benzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate
CID 141329588
benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 3048781
methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 24738427
methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 10254365
methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
CID 11565804
methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 155565177
benzyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 22788095
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate
CID 71455738
methyl 2-[2-(2-benzamido-2-phenylacetyl)oxybutanoylamino]-3-benzylsulfanylpropanoate
CID 5147051
methyl (2R)-3-benzylsulfanyl-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]propanoate
CID 59050284

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate?
The IUPAC name of methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate (CID 78071346) is methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate.
What is the SMILES notation for methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate?
The canonical SMILES for methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate is COC(=O)C(CSCc1ccccc1)NC(=O)C(Cc1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O.
What is the InChIKey of methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate?
The InChIKey is NXOLVCWNMJCYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO9S/c1-16(28)34-22-11-10-20(12-23(22)35-17(2)29)13-24(36-18(3)30)25(31)27-21(26(32)33-4)15-37-14-19-8-6-5-7-9-19/h5-12,21,24H,13-15H2,1-4H3,(H,27,31).
What are the key properties of methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate?
methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate has a molecular weight of 531.58 g/mol, XLogP of 2.60, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate is sourced from PubChem (CID 78071346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).