methyl 2-acetamidopropanoate;[2-(2-methylsulfanylcarbonylphenoxy)carbonylphenyl] 2-hydroxybenzoate

C28H27NO9S — CID 144553180

IUPACmethyl 2-acetamidopropanoate;[2-(2-methylsulfanylcarbonylphenoxy)carbonylphenyl] 2-hydroxybenzoate
SMILESCOC(=O)C(C)NC(C)=O.CSC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1ccccc1O
InChIInChI=1S/C22H16O6S.C6H11NO3/c1-29-22(26)16-10-4-7-13-19(16)28-21(25)15-9-3-6-12-18(15)27-20(24)14-8-2-5-11-17(14)23;1-4(6(9)10-3)7-5(2)8/h2-13,23H,1H3;4H,1-3H3,(H,7,8)
InChIKeyAMPJZLDISDMQPB-UHFFFAOYSA-N
MW553.59 g/mol
LogP4.02
Rot. Bonds7

About methyl 2-acetamidopropanoate;[2-(2-methylsulfanylcarbonylphenoxy)carbonylphenyl] 2-hydroxybenzoate

methyl 2-acetamidopropanoate;[2-(2-methylsulfanylcarbonylphenoxy)carbonylphenyl] 2-hydroxybenzoate (PubChem CID 144553180) has the molecular formula C28H27NO9S and a molecular weight of 553.59 g/mol. Its IUPAC name is methyl 2-acetamidopropanoate;[2-(2-methylsulfanylcarbonylphenoxy)carbonylphenyl] 2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-acetamidopropanoate;[2-(2-methylsulfanylcarbonylphenoxy)carbonylphenyl] 2-hydroxybenzoate
PubChem CID144553180
Molecular FormulaC28H27NO9S
Molecular Weight553.59 g/mol
Exact Mass553.14
IUPAC Namemethyl 2-acetamidopropanoate;[2-(2-methylsulfanylcarbonylphenoxy)carbonylphenyl] 2-hydroxybenzoate
SMILESCOC(=O)C(C)NC(C)=O.CSC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1ccccc1O
InChIInChI=1S/C22H16O6S.C6H11NO3/c1-29-22(26)16-10-4-7-13-19(16)28-21(25)15-9-3-6-12-18(15)27-20(24)14-8-2-5-11-17(14)23;1-4(6(9)10-3)7-5(2)8/h2-13,23H,1H3;4H,1-3H3,(H,7,8)
InChIKeyAMPJZLDISDMQPB-UHFFFAOYSA-N
XLogP4.02
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-ene;ethyl 2-acetamidoacetate;(2-methylsulfanylcarbonylphenyl) 2-hydroxybenzoate
CID 144553122
2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid
CID 143893134
N,N-diethylethanamine;(2-methoxycarbonylphenyl) 2-hydroxybenzoate
CID 69490317
(2-propan-2-ylphenyl) 2-hydroxybenzoate
CID 22898697
methyl (2R)-2-acetamidopropanoate
CID 6951031
sodium 2-(2-hydroxybenzoyl)oxybenzoate
CID 23662396
(2-methylphenyl) 2-methoxycarbonyloxybenzoate
CID 69024261
methyl 2-hydroxybenzoate;urea
CID 174888687
methyl 2-(2-hydroxyphenoxy)carbonyloxybenzoate
CID 69027946
[amino(methylsulfanyl)phosphoryl]oxymethane;methyl 2-hydroxybenzoate
CID 175273966
(2-formylphenyl) 2-methoxycarbonyloxybenzoate
CID 10402512
[2-(2-hydroxyethoxycarbonyl)phenyl] 2-hydroxybenzoate
CID 59101861

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamidopropanoate;[2-(2-methylsulfanylcarbonylphenoxy)carbonylphenyl] 2-hydroxybenzoate?
The IUPAC name of methyl 2-acetamidopropanoate;[2-(2-methylsulfanylcarbonylphenoxy)carbonylphenyl] 2-hydroxybenzoate (CID 144553180) is methyl 2-acetamidopropanoate;[2-(2-methylsulfanylcarbonylphenoxy)carbonylphenyl] 2-hydroxybenzoate.
What is the SMILES notation for methyl 2-acetamidopropanoate;[2-(2-methylsulfanylcarbonylphenoxy)carbonylphenyl] 2-hydroxybenzoate?
The canonical SMILES for methyl 2-acetamidopropanoate;[2-(2-methylsulfanylcarbonylphenoxy)carbonylphenyl] 2-hydroxybenzoate is COC(=O)C(C)NC(C)=O.CSC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)c1ccccc1O.
What is the InChIKey of methyl 2-acetamidopropanoate;[2-(2-methylsulfanylcarbonylphenoxy)carbonylphenyl] 2-hydroxybenzoate?
The InChIKey is AMPJZLDISDMQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O6S.C6H11NO3/c1-29-22(26)16-10-4-7-13-19(16)28-21(25)15-9-3-6-12-18(15)27-20(24)14-8-2-5-11-17(14)23;1-4(6(9)10-3)7-5(2)8/h2-13,23H,1H3;4H,1-3H3,(H,7,8).
What are the key properties of methyl 2-acetamidopropanoate;[2-(2-methylsulfanylcarbonylphenoxy)carbonylphenyl] 2-hydroxybenzoate?
methyl 2-acetamidopropanoate;[2-(2-methylsulfanylcarbonylphenoxy)carbonylphenyl] 2-hydroxybenzoate has a molecular weight of 553.59 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamidopropanoate;[2-(2-methylsulfanylcarbonylphenoxy)carbonylphenyl] 2-hydroxybenzoate is sourced from PubChem (CID 144553180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).