S-[(2R)-2-acetamido-3-[2-(2-methylpropanoylsulfanyl)ethylamino]-3-oxopropyl] benzenecarbothioate

C18H24N2O4S2 — CID 516563

IUPACS-[(2R)-2-acetamido-3-[2-(2-methylpropanoylsulfanyl)ethylamino]-3-oxopropyl] benzenecarbothioate
SMILESCC(=O)N[C@@H](CSC(=O)c1ccccc1)C(=O)NCCSC(=O)C(C)C
InChIInChI=1S/C18H24N2O4S2/c1-12(2)17(23)25-10-9-19-16(22)15(20-13(3)21)11-26-18(24)14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyAGXBBDSMBSWKJJ-HNNXBMFYSA-N
MW396.53 g/mol
LogP2.10
Rot. Bonds9

About S-[(2R)-2-acetamido-3-[2-(2-methylpropanoylsulfanyl)ethylamino]-3-oxopropyl] benzenecarbothioate

S-[(2R)-2-acetamido-3-[2-(2-methylpropanoylsulfanyl)ethylamino]-3-oxopropyl] benzenecarbothioate (PubChem CID 516563) has the molecular formula C18H24N2O4S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is S-[(2R)-2-acetamido-3-[2-(2-methylpropanoylsulfanyl)ethylamino]-3-oxopropyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[(2R)-2-acetamido-3-[2-(2-methylpropanoylsulfanyl)ethylamino]-3-oxopropyl] benzenecarbothioate
PubChem CID516563
Molecular FormulaC18H24N2O4S2
Molecular Weight396.53 g/mol
Exact Mass396.12
IUPAC NameS-[(2R)-2-acetamido-3-[2-(2-methylpropanoylsulfanyl)ethylamino]-3-oxopropyl] benzenecarbothioate
SMILESCC(=O)N[C@@H](CSC(=O)c1ccccc1)C(=O)NCCSC(=O)C(C)C
InChIInChI=1S/C18H24N2O4S2/c1-12(2)17(23)25-10-9-19-16(22)15(20-13(3)21)11-26-18(24)14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyAGXBBDSMBSWKJJ-HNNXBMFYSA-N
XLogP2.10
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(2R)-2-acetamido-3-[2-(2-methylpropanoylsulfanyl)ethylamino]-3-oxopropyl] benzenecarbothioate?
The IUPAC name of S-[(2R)-2-acetamido-3-[2-(2-methylpropanoylsulfanyl)ethylamino]-3-oxopropyl] benzenecarbothioate (CID 516563) is S-[(2R)-2-acetamido-3-[2-(2-methylpropanoylsulfanyl)ethylamino]-3-oxopropyl] benzenecarbothioate.
What is the SMILES notation for S-[(2R)-2-acetamido-3-[2-(2-methylpropanoylsulfanyl)ethylamino]-3-oxopropyl] benzenecarbothioate?
The canonical SMILES for S-[(2R)-2-acetamido-3-[2-(2-methylpropanoylsulfanyl)ethylamino]-3-oxopropyl] benzenecarbothioate is CC(=O)N[C@@H](CSC(=O)c1ccccc1)C(=O)NCCSC(=O)C(C)C.
What is the InChIKey of S-[(2R)-2-acetamido-3-[2-(2-methylpropanoylsulfanyl)ethylamino]-3-oxopropyl] benzenecarbothioate?
The InChIKey is AGXBBDSMBSWKJJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N2O4S2/c1-12(2)17(23)25-10-9-19-16(22)15(20-13(3)21)11-26-18(24)14-7-5-4-6-8-14/h4-8,12,15H,9-11H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1.
What are the key properties of S-[(2R)-2-acetamido-3-[2-(2-methylpropanoylsulfanyl)ethylamino]-3-oxopropyl] benzenecarbothioate?
S-[(2R)-2-acetamido-3-[2-(2-methylpropanoylsulfanyl)ethylamino]-3-oxopropyl] benzenecarbothioate has a molecular weight of 396.53 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R)-2-acetamido-3-[2-(2-methylpropanoylsulfanyl)ethylamino]-3-oxopropyl] benzenecarbothioate is sourced from PubChem (CID 516563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).