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

C26H29NO9S — CID 141329586

IUPACmethyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-2-benzylsulfanylpropanoate
SMILESCOC(=O)C(C)(NC(=O)C(Cc1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O)SCc1ccccc1
InChIInChI=1S/C26H29NO9S/c1-16(28)34-21-12-11-20(13-22(21)35-17(2)29)14-23(36-18(3)30)24(31)27-26(4,25(32)33-5)37-15-19-9-7-6-8-10-19/h6-13,23H,14-15H2,1-5H3,(H,27,31)
InChIKeyHMANOONZFKGDSK-UHFFFAOYSA-N
MW531.58 g/mol
LogP2.95
Rot. Bonds11

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

methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-2-benzylsulfanylpropanoate (PubChem CID 141329586) 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]-2-benzylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-2-benzylsulfanylpropanoate
PubChem CID141329586
Molecular FormulaC26H29NO9S
Molecular Weight531.58 g/mol
Exact Mass531.16
IUPAC Namemethyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-2-benzylsulfanylpropanoate
SMILESCOC(=O)C(C)(NC(=O)C(Cc1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O)SCc1ccccc1
InChIInChI=1S/C26H29NO9S/c1-16(28)34-21-12-11-20(13-22(21)35-17(2)29)14-23(36-18(3)30)24(31)27-26(4,25(32)33-5)37-15-19-9-7-6-8-10-19/h6-13,23H,14-15H2,1-5H3,(H,27,31)
InChIKeyHMANOONZFKGDSK-UHFFFAOYSA-N
XLogP2.95
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-benzylsulfanylpropanoate
CID 78071346
benzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate
CID 141329588
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788073
methyl (2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 24738427
benzyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 3048781
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
CID 170883282
[(2S)-1-phenoxycarbonyloxypropan-2-yl] (2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoate
CID 91325742
[2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate
CID 170892206
ethane;(3-oxo-1-phenylbutan-2-yl) acetate
CID 143592709
benzyl (2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-(3,4-diacetyloxyphenyl)propanoate
CID 22788095
[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl] benzoate
CID 12794722
[(2S)-1-oxo-3-phenyl-1-[[(1S)-1-phenylethyl]amino]propan-2-yl] acetate
CID 67657735

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-2-benzylsulfanylpropanoate?
The IUPAC name of methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-2-benzylsulfanylpropanoate (CID 141329586) is methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-2-benzylsulfanylpropanoate.
What is the SMILES notation for methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-2-benzylsulfanylpropanoate?
The canonical SMILES for methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-2-benzylsulfanylpropanoate is COC(=O)C(C)(NC(=O)C(Cc1ccc(OC(C)=O)c(OC(C)=O)c1)OC(C)=O)SCc1ccccc1.
What is the InChIKey of methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-2-benzylsulfanylpropanoate?
The InChIKey is HMANOONZFKGDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO9S/c1-16(28)34-21-12-11-20(13-22(21)35-17(2)29)14-23(36-18(3)30)24(31)27-26(4,25(32)33-5)37-15-19-9-7-6-8-10-19/h6-13,23H,14-15H2,1-5H3,(H,27,31).
What are the key properties of methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-2-benzylsulfanylpropanoate?
methyl 2-[[2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-2-benzylsulfanylpropanoate has a molecular weight of 531.58 g/mol, XLogP of 2.95, 11 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]-2-benzylsulfanylpropanoate is sourced from PubChem (CID 141329586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).