S-[2-[[(2R)-2-acetamido-3-(2-methylpropanoylsulfanyl)propanoyl]amino]ethyl] 2,2-dimethylpropanethioate

C16H28N2O4S2 — CID 516565

IUPACS-[2-[[(2R)-2-acetamido-3-(2-methylpropanoylsulfanyl)propanoyl]amino]ethyl] 2,2-dimethylpropanethioate
SMILESCC(=O)N[C@@H](CSC(=O)C(C)C)C(=O)NCCSC(=O)C(C)(C)C
InChIInChI=1S/C16H28N2O4S2/c1-10(2)14(21)24-9-12(18-11(3)19)13(20)17-7-8-23-15(22)16(4,5)6/h10,12H,7-9H2,1-6H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyVNTQRTGOWQFWNZ-LBPRGKRZSA-N
MW376.54 g/mol
LogP1.83
Rot. Bonds8

About S-[2-[[(2R)-2-acetamido-3-(2-methylpropanoylsulfanyl)propanoyl]amino]ethyl] 2,2-dimethylpropanethioate

S-[2-[[(2R)-2-acetamido-3-(2-methylpropanoylsulfanyl)propanoyl]amino]ethyl] 2,2-dimethylpropanethioate (PubChem CID 516565) has the molecular formula C16H28N2O4S2 and a molecular weight of 376.54 g/mol. Its IUPAC name is S-[2-[[(2R)-2-acetamido-3-(2-methylpropanoylsulfanyl)propanoyl]amino]ethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[[(2R)-2-acetamido-3-(2-methylpropanoylsulfanyl)propanoyl]amino]ethyl] 2,2-dimethylpropanethioate
PubChem CID516565
Molecular FormulaC16H28N2O4S2
Molecular Weight376.54 g/mol
Exact Mass376.15
IUPAC NameS-[2-[[(2R)-2-acetamido-3-(2-methylpropanoylsulfanyl)propanoyl]amino]ethyl] 2,2-dimethylpropanethioate
SMILESCC(=O)N[C@@H](CSC(=O)C(C)C)C(=O)NCCSC(=O)C(C)(C)C
InChIInChI=1S/C16H28N2O4S2/c1-10(2)14(21)24-9-12(18-11(3)19)13(20)17-7-8-23-15(22)16(4,5)6/h10,12H,7-9H2,1-6H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKeyVNTQRTGOWQFWNZ-LBPRGKRZSA-N
XLogP1.83
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 51.83
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-[2-[[(2R)-2-acetamido-3-(2-methylpropanoylsulfanyl)propanoyl]amino]ethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[[(2R)-2-acetamido-3-(2-methylpropanoylsulfanyl)propanoyl]amino]ethyl] 2,2-dimethylpropanethioate (CID 516565) is S-[2-[[(2R)-2-acetamido-3-(2-methylpropanoylsulfanyl)propanoyl]amino]ethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[[(2R)-2-acetamido-3-(2-methylpropanoylsulfanyl)propanoyl]amino]ethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[[(2R)-2-acetamido-3-(2-methylpropanoylsulfanyl)propanoyl]amino]ethyl] 2,2-dimethylpropanethioate is CC(=O)N[C@@H](CSC(=O)C(C)C)C(=O)NCCSC(=O)C(C)(C)C.
What is the InChIKey of S-[2-[[(2R)-2-acetamido-3-(2-methylpropanoylsulfanyl)propanoyl]amino]ethyl] 2,2-dimethylpropanethioate?
The InChIKey is VNTQRTGOWQFWNZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H28N2O4S2/c1-10(2)14(21)24-9-12(18-11(3)19)13(20)17-7-8-23-15(22)16(4,5)6/h10,12H,7-9H2,1-6H3,(H,17,20)(H,18,19)/t12-/m0/s1.
What are the key properties of S-[2-[[(2R)-2-acetamido-3-(2-methylpropanoylsulfanyl)propanoyl]amino]ethyl] 2,2-dimethylpropanethioate?
S-[2-[[(2R)-2-acetamido-3-(2-methylpropanoylsulfanyl)propanoyl]amino]ethyl] 2,2-dimethylpropanethioate has a molecular weight of 376.54 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2R)-2-acetamido-3-(2-methylpropanoylsulfanyl)propanoyl]amino]ethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 516565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).