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

C12H22N2O3S2 — CID 516556

IUPACS-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate
SMILESCC(=O)N[C@@H](CS)C(=O)NCCSC(=O)C(C)(C)C
InChIInChI=1S/C12H22N2O3S2/c1-8(15)14-9(7-18)10(16)13-5-6-19-11(17)12(2,3)4/h9,18H,5-7H2,1-4H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeyRJQQUWMMKDXXLV-VIFPVBQESA-N
MW306.45 g/mol
LogP0.84
Rot. Bonds6

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

S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate (PubChem CID 516556) has the molecular formula C12H22N2O3S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate
PubChem CID516556
Molecular FormulaC12H22N2O3S2
Molecular Weight306.45 g/mol
Exact Mass306.11
IUPAC NameS-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate
SMILESCC(=O)N[C@@H](CS)C(=O)NCCSC(=O)C(C)(C)C
InChIInChI=1S/C12H22N2O3S2/c1-8(15)14-9(7-18)10(16)13-5-6-19-11(17)12(2,3)4/h9,18H,5-7H2,1-4H3,(H,13,16)(H,14,15)/t9-/m0/s1
InChIKeyRJQQUWMMKDXXLV-VIFPVBQESA-N
XLogP0.84
TPSA75.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate (CID 516556) is S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate is CC(=O)N[C@@H](CS)C(=O)NCCSC(=O)C(C)(C)C.
What is the InChIKey of S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate?
The InChIKey is RJQQUWMMKDXXLV-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22N2O3S2/c1-8(15)14-9(7-18)10(16)13-5-6-19-11(17)12(2,3)4/h9,18H,5-7H2,1-4H3,(H,13,16)(H,14,15)/t9-/m0/s1.
What are the key properties of S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate?
S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate has a molecular weight of 306.45 g/mol, XLogP of 0.84, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]ethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 516556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).