2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid

C24H24N2O9S2 — CID 143893134

IUPAC2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid
SMILESCC(=O)NC(CSC(=O)C(CSC(=O)c1ccccc1OC(=O)c1ccccc1O)NC(C)=O)C(=O)O
InChIInChI=1S/C24H24N2O9S2/c1-13(27)25-17(21(30)31)11-37-24(34)18(26-14(2)28)12-36-23(33)16-8-4-6-10-20(16)35-22(32)15-7-3-5-9-19(15)29/h3-10,17-18,29H,11-12H2,1-2H3,(H,25,27)(H,26,28)(H,30,31)
InChIKeyUAXKSGWDECNJLX-UHFFFAOYSA-N
MW548.60 g/mol
LogP1.84
Rot. Bonds11

About 2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid

2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid (PubChem CID 143893134) has the molecular formula C24H24N2O9S2 and a molecular weight of 548.60 g/mol. Its IUPAC name is 2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid
PubChem CID143893134
Molecular FormulaC24H24N2O9S2
Molecular Weight548.60 g/mol
Exact Mass548.09
IUPAC Name2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid
SMILESCC(=O)NC(CSC(=O)C(CSC(=O)c1ccccc1OC(=O)c1ccccc1O)NC(C)=O)C(=O)O
InChIInChI=1S/C24H24N2O9S2/c1-13(27)25-17(21(30)31)11-37-24(34)18(26-14(2)28)12-36-23(33)16-8-4-6-10-20(16)35-22(32)15-7-3-5-9-19(15)29/h3-10,17-18,29H,11-12H2,1-2H3,(H,25,27)(H,26,28)(H,30,31)
InChIKeyUAXKSGWDECNJLX-UHFFFAOYSA-N
XLogP1.84
TPSA176.17 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 51.84
H-Bond Donors ≤ 54
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

2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid
CID 123843882
[2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
CID 89132946
2-acetamido-3-(2-propan-2-yloxycarbonylphenoxy)carbonylsulfanylpropanoic acid
CID 76518373
2-[2-[2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoyl]oxybenzoyl]oxybenzoic acid;2-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]oxybenzoic acid;[2-[4-[(E)-2-[3,5-bis[[2-(2-hydroxybenzoyl)oxybenzoyl]oxy]phenyl]ethenyl]phenoxy]carbonylphenyl] 2-hydroxybenzoate
CID 158459228
[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate
CID 89132948
(2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate
CID 91046266
2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid
CID 89023107
methyl 2-acetamidopropanoate;[2-(2-methylsulfanylcarbonylphenoxy)carbonylphenyl] 2-hydroxybenzoate
CID 144553180
2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate;[4-[(E)-2-[3,5-bis[[2-hydroxy-4-(trifluoromethyl)benzoyl]oxy]phenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxy-4-methylbenzoate;[4-[(E)-2-[3-hydroxy-5-[2-hydroxy-4-(trifluoromethyl)benzoyl]oxyphenyl]ethenyl]phenyl] 2-hydroxy-4-methylbenzoate
CID 161295712
2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid
CID 59487742
ethyl (2S)-2-acetamido-3-[(2R)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl (2R)-2-acetamido-3-[(2S)-2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate;ethyl 2-acetamido-3-[2-acetamido-3-[5-(2,4-difluorophenyl)-2-hydroxybenzoyl]sulfanylpropanoyl]sulfanylpropanoate
CID 158074793
methyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate
CID 59487537

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid (CID 143893134) is 2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid is CC(=O)NC(CSC(=O)C(CSC(=O)c1ccccc1OC(=O)c1ccccc1O)NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid?
The InChIKey is UAXKSGWDECNJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O9S2/c1-13(27)25-17(21(30)31)11-37-24(34)18(26-14(2)28)12-36-23(33)16-8-4-6-10-20(16)35-22(32)15-7-3-5-9-19(15)29/h3-10,17-18,29H,11-12H2,1-2H3,(H,25,27)(H,26,28)(H,30,31).
What are the key properties of 2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid?
2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid has a molecular weight of 548.60 g/mol, XLogP of 1.84, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid is sourced from PubChem (CID 143893134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).