S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate

C24H36N2O3S — CID 20736345

IUPACS-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate
SMILESCCC(NC(C)=O)C(=O)Sc1ccccc1NC(=O)C1(CCC(C)C)CCCCC1
InChIInChI=1S/C24H36N2O3S/c1-5-19(25-18(4)27)22(28)30-21-12-8-7-11-20(21)26-23(29)24(16-13-17(2)3)14-9-6-10-15-24/h7-8,11-12,17,19H,5-6,9-10,13-16H2,1-4H3,(H,25,27)(H,26,29)
InChIKeyXIUVYCBGLAVKQN-UHFFFAOYSA-N
MW432.63 g/mol
LogP5.55
Rot. Bonds9

About S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate

S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate (PubChem CID 20736345) has the molecular formula C24H36N2O3S and a molecular weight of 432.63 g/mol. Its IUPAC name is S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate.

Molecular Properties

Compound NameS-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate
PubChem CID20736345
Molecular FormulaC24H36N2O3S
Molecular Weight432.63 g/mol
Exact Mass432.24
IUPAC NameS-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate
SMILESCCC(NC(C)=O)C(=O)Sc1ccccc1NC(=O)C1(CCC(C)C)CCCCC1
InChIInChI=1S/C24H36N2O3S/c1-5-19(25-18(4)27)22(28)30-21-12-8-7-11-20(21)26-23(29)24(16-13-17(2)3)14-9-6-10-15-24/h7-8,11-12,17,19H,5-6,9-10,13-16H2,1-4H3,(H,25,27)(H,26,29)
InChIKeyXIUVYCBGLAVKQN-UHFFFAOYSA-N
XLogP5.55
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.63
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate?
The IUPAC name of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate (CID 20736345) is S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate.
What is the SMILES notation for S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate?
The canonical SMILES for S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate is CCC(NC(C)=O)C(=O)Sc1ccccc1NC(=O)C1(CCC(C)C)CCCCC1.
What is the InChIKey of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate?
The InChIKey is XIUVYCBGLAVKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3S/c1-5-19(25-18(4)27)22(28)30-21-12-8-7-11-20(21)26-23(29)24(16-13-17(2)3)14-9-6-10-15-24/h7-8,11-12,17,19H,5-6,9-10,13-16H2,1-4H3,(H,25,27)(H,26,29).
What are the key properties of S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate?
S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate has a molecular weight of 432.63 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[1-(3-methylbutyl)cyclohexanecarbonyl]amino]phenyl] 2-acetamidobutanethioate is sourced from PubChem (CID 20736345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).