(2S)-2-acetamido-3-methyl-3-sulfanylbutanoic acid;N-[(3R)-2,2-dimethyl-4-oxothietan-3-yl]acetamide

C14H24N2O5S2 — CID 159680605

IUPAC(2S)-2-acetamido-3-methyl-3-sulfanylbutanoic acid;N-[(3R)-2,2-dimethyl-4-oxothietan-3-yl]acetamide
SMILESCC(=O)N[C@@H](C(=O)O)C(C)(C)S.CC(=O)N[C@H]1C(=O)SC1(C)C
InChIInChI=1S/C7H13NO3S.C7H11NO2S/c1-4(9)8-5(6(10)11)7(2,3)12;1-4(9)8-5-6(10)11-7(5,2)3/h5,12H,1-3H3,(H,8,9)(H,10,11);5H,1-3H3,(H,8,9)/t2*5-/m00/s1
InChIKeyMVDVTEHFVMVGOM-ZLELNMGESA-N
MW364.49 g/mol
LogP0.83
Rot. Bonds4

About (2S)-2-acetamido-3-methyl-3-sulfanylbutanoic acid;N-[(3R)-2,2-dimethyl-4-oxothietan-3-yl]acetamide

(2S)-2-acetamido-3-methyl-3-sulfanylbutanoic acid;N-[(3R)-2,2-dimethyl-4-oxothietan-3-yl]acetamide (PubChem CID 159680605) has the molecular formula C14H24N2O5S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (2S)-2-acetamido-3-methyl-3-sulfanylbutanoic acid;N-[(3R)-2,2-dimethyl-4-oxothietan-3-yl]acetamide.

Molecular Properties

Compound Name(2S)-2-acetamido-3-methyl-3-sulfanylbutanoic acid;N-[(3R)-2,2-dimethyl-4-oxothietan-3-yl]acetamide
PubChem CID159680605
Molecular FormulaC14H24N2O5S2
Molecular Weight364.49 g/mol
Exact Mass364.11
IUPAC Name(2S)-2-acetamido-3-methyl-3-sulfanylbutanoic acid;N-[(3R)-2,2-dimethyl-4-oxothietan-3-yl]acetamide
SMILESCC(=O)N[C@@H](C(=O)O)C(C)(C)S.CC(=O)N[C@H]1C(=O)SC1(C)C
InChIInChI=1S/C7H13NO3S.C7H11NO2S/c1-4(9)8-5(6(10)11)7(2,3)12;1-4(9)8-5-6(10)11-7(5,2)3/h5,12H,1-3H3,(H,8,9)(H,10,11);5H,1-3H3,(H,8,9)/t2*5-/m00/s1
InChIKeyMVDVTEHFVMVGOM-ZLELNMGESA-N
XLogP0.83
TPSA112.57 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (2S)-2-acetamido-3-methyl-3-sulfanylbutanoic acid;N-[(3R)-2,2-dimethyl-4-oxothietan-3-yl]acetamide?
The IUPAC name of (2S)-2-acetamido-3-methyl-3-sulfanylbutanoic acid;N-[(3R)-2,2-dimethyl-4-oxothietan-3-yl]acetamide (CID 159680605) is (2S)-2-acetamido-3-methyl-3-sulfanylbutanoic acid;N-[(3R)-2,2-dimethyl-4-oxothietan-3-yl]acetamide.
What is the SMILES notation for (2S)-2-acetamido-3-methyl-3-sulfanylbutanoic acid;N-[(3R)-2,2-dimethyl-4-oxothietan-3-yl]acetamide?
The canonical SMILES for (2S)-2-acetamido-3-methyl-3-sulfanylbutanoic acid;N-[(3R)-2,2-dimethyl-4-oxothietan-3-yl]acetamide is CC(=O)N[C@@H](C(=O)O)C(C)(C)S.CC(=O)N[C@H]1C(=O)SC1(C)C.
What is the InChIKey of (2S)-2-acetamido-3-methyl-3-sulfanylbutanoic acid;N-[(3R)-2,2-dimethyl-4-oxothietan-3-yl]acetamide?
The InChIKey is MVDVTEHFVMVGOM-ZLELNMGESA-N. The full InChI is InChI=1S/C7H13NO3S.C7H11NO2S/c1-4(9)8-5(6(10)11)7(2,3)12;1-4(9)8-5-6(10)11-7(5,2)3/h5,12H,1-3H3,(H,8,9)(H,10,11);5H,1-3H3,(H,8,9)/t2*5-/m00/s1.
What are the key properties of (2S)-2-acetamido-3-methyl-3-sulfanylbutanoic acid;N-[(3R)-2,2-dimethyl-4-oxothietan-3-yl]acetamide?
(2S)-2-acetamido-3-methyl-3-sulfanylbutanoic acid;N-[(3R)-2,2-dimethyl-4-oxothietan-3-yl]acetamide has a molecular weight of 364.49 g/mol, XLogP of 0.83, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-3-methyl-3-sulfanylbutanoic acid;N-[(3R)-2,2-dimethyl-4-oxothietan-3-yl]acetamide is sourced from PubChem (CID 159680605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).