[2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate

C18H22N2O6S2 — CID 89132946

IUPAC[2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)NC(CSC(=O)c1ccccc1OC(=O)C(CS)NC(C)=O)C(C)=O
InChIInChI=1S/C18H22N2O6S2/c1-10(21)15(20-12(3)23)9-28-18(25)13-6-4-5-7-16(13)26-17(24)14(8-27)19-11(2)22/h4-7,14-15,27H,8-9H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyFQUDMLAOSWFLNP-UHFFFAOYSA-N
MW426.52 g/mol
LogP0.99
Rot. Bonds9

About [2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate

[2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate (PubChem CID 89132946) has the molecular formula C18H22N2O6S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is [2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate.

Molecular Properties

Compound Name[2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
PubChem CID89132946
Molecular FormulaC18H22N2O6S2
Molecular Weight426.52 g/mol
Exact Mass426.09
IUPAC Name[2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
SMILESCC(=O)NC(CSC(=O)c1ccccc1OC(=O)C(CS)NC(C)=O)C(C)=O
InChIInChI=1S/C18H22N2O6S2/c1-10(21)15(20-12(3)23)9-28-18(25)13-6-4-5-7-16(13)26-17(24)14(8-27)19-11(2)22/h4-7,14-15,27H,8-9H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyFQUDMLAOSWFLNP-UHFFFAOYSA-N
XLogP0.99
TPSA118.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate
CID 89132948
[2-[2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
CID 76698671
(2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate
CID 91046266
2-acetamido-3-(2-methoxybenzoyl)sulfanylpropanoic acid
CID 123843882
2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid
CID 89023107
[2-(2-acetamido-3-amino-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate
CID 161192815
2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid
CID 143893134
2-[(2S)-2-acetamido-3-methoxy-3-oxopropyl]sulfanylcarbonyloxybenzoic acid
CID 59487742
[2-[2-(2-carbamoyl-4-oxopentyl)sulfanylcarbonyl-4-oxopentyl]sulfanylcarbonylphenyl] 4-oxo-2-[[4-oxo-2-(sulfanylmethyl)pentanoyl]sulfanylmethyl]pentanoate
CID 157124308
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
methyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate
CID 59487537
[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate
CID 89132993

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate?
The IUPAC name of [2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate (CID 89132946) is [2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate.
What is the SMILES notation for [2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate?
The canonical SMILES for [2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate is CC(=O)NC(CSC(=O)c1ccccc1OC(=O)C(CS)NC(C)=O)C(C)=O.
What is the InChIKey of [2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate?
The InChIKey is FQUDMLAOSWFLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6S2/c1-10(21)15(20-12(3)23)9-28-18(25)13-6-4-5-7-16(13)26-17(24)14(8-27)19-11(2)22/h4-7,14-15,27H,8-9H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of [2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate?
[2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate has a molecular weight of 426.52 g/mol, XLogP of 0.99, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate is sourced from PubChem (CID 89132946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).