methyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[(2-azidoacetyl)amino]propanoate

C24H28N4O9S — CID 57482746

IUPACmethyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[(2-azidoacetyl)amino]propanoate
SMILESCOC(=O)C(Cc1ccc(OCC(COS(=O)(=O)c2ccc(C)cc2)OC(C)=O)cc1)NC(=O)CN=[N+]=[N-]
InChIInChI=1S/C24H28N4O9S/c1-16-4-10-21(11-5-16)38(32,33)36-15-20(37-17(2)29)14-35-19-8-6-18(7-9-19)12-22(24(31)34-3)27-23(30)13-26-28-25/h4-11,20,22H,12-15H2,1-3H3,(H,27,30)
InChIKeyWZFSYLOSNUXBOP-UHFFFAOYSA-N
MW548.57 g/mol
LogP2.22
Rot. Bonds14

About methyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[(2-azidoacetyl)amino]propanoate

methyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[(2-azidoacetyl)amino]propanoate (PubChem CID 57482746) has the molecular formula C24H28N4O9S and a molecular weight of 548.57 g/mol. Its IUPAC name is methyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[(2-azidoacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[(2-azidoacetyl)amino]propanoate
PubChem CID57482746
Molecular FormulaC24H28N4O9S
Molecular Weight548.57 g/mol
Exact Mass548.16
IUPAC Namemethyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[(2-azidoacetyl)amino]propanoate
SMILESCOC(=O)C(Cc1ccc(OCC(COS(=O)(=O)c2ccc(C)cc2)OC(C)=O)cc1)NC(=O)CN=[N+]=[N-]
InChIInChI=1S/C24H28N4O9S/c1-16-4-10-21(11-5-16)38(32,33)36-15-20(37-17(2)29)14-35-19-8-6-18(7-9-19)12-22(24(31)34-3)27-23(30)13-26-28-25/h4-11,20,22H,12-15H2,1-3H3,(H,27,30)
InChIKeyWZFSYLOSNUXBOP-UHFFFAOYSA-N
XLogP2.22
TPSA183.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.57
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(2S)-3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-azidopropanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 174592962
methyl (2S)-2-[(2-azidoacetyl)amino]-3-[4-(2-fluoroethoxy)phenyl]propanoate
CID 59552700
methyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[[(2R)-2-[4-[[2-[[bis(4-methoxyphenyl)-phenylmethyl]sulfamoyl]-1,3-benzothiazol-6-yl]oxymethyl]triazol-1-yl]-3-methylbutyl]amino]propanoate
CID 87689774
methyl 2-acetamido-3-(4-methylphenoxy)propanoate
CID 65444167
6-[[1-[2-[[(2S)-3-[[3-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]methoxy]-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfinic acid
CID 89232650
2-[[(2S)-2-azido-3-methylbutanoyl]amino]-4-[4-[2-(hydroxymethyl)-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]butanoic acid
CID 175266035
[(2S)-2-hydroxy-3-[4-[(2R)-2-hydroxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenoxy]propyl] 4-methylbenzenesulfonate
CID 98614974
methyl (2S)-2-[3-(4-methylphenyl)sulfonylpropanoylamino]-3-phenylpropanoate
CID 9375743
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
methyl (2R)-3-[4-(benzenesulfonyloxy)phenyl]-2-[(2-methoxy-2-oxoacetyl)amino]propanoate
CID 45377600
benzyl 2-acetamido-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034159
methyl 2-(ethoxycarbonylamino)-3-(4-methylphenyl)propanoate
CID 134397352

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[(2-azidoacetyl)amino]propanoate?
The IUPAC name of methyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[(2-azidoacetyl)amino]propanoate (CID 57482746) is methyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[(2-azidoacetyl)amino]propanoate.
What is the SMILES notation for methyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[(2-azidoacetyl)amino]propanoate?
The canonical SMILES for methyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[(2-azidoacetyl)amino]propanoate is COC(=O)C(Cc1ccc(OCC(COS(=O)(=O)c2ccc(C)cc2)OC(C)=O)cc1)NC(=O)CN=[N+]=[N-].
What is the InChIKey of methyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[(2-azidoacetyl)amino]propanoate?
The InChIKey is WZFSYLOSNUXBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O9S/c1-16-4-10-21(11-5-16)38(32,33)36-15-20(37-17(2)29)14-35-19-8-6-18(7-9-19)12-22(24(31)34-3)27-23(30)13-26-28-25/h4-11,20,22H,12-15H2,1-3H3,(H,27,30).
What are the key properties of methyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[(2-azidoacetyl)amino]propanoate?
methyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[(2-azidoacetyl)amino]propanoate has a molecular weight of 548.57 g/mol, XLogP of 2.22, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-acetyloxy-3-(4-methylphenyl)sulfonyloxypropoxy]phenyl]-2-[(2-azidoacetyl)amino]propanoate is sourced from PubChem (CID 57482746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).