methyl (3S)-4-[2,2-dimethylpropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxo-3-sulfanylbutanoate

C14H25NO5S2 — CID 178183846

IUPACmethyl (3S)-4-[2,2-dimethylpropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxo-3-sulfanylbutanoate
SMILESCOC(=O)C[C@H](S)C(=O)N(CC(C)(C)C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H25NO5S2/c1-14(2,3)9-15(10-5-6-22(18,19)8-10)13(17)11(21)7-12(16)20-4/h10-11,21H,5-9H2,1-4H3/t10-,11-/m0/s1
InChIKeyMGNYDPFDODURGV-QWRGUYRKSA-N
MW351.49 g/mol
LogP0.91
Rot. Bonds5

About methyl (3S)-4-[2,2-dimethylpropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxo-3-sulfanylbutanoate

methyl (3S)-4-[2,2-dimethylpropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxo-3-sulfanylbutanoate (PubChem CID 178183846) has the molecular formula C14H25NO5S2 and a molecular weight of 351.49 g/mol. Its IUPAC name is methyl (3S)-4-[2,2-dimethylpropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxo-3-sulfanylbutanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[2,2-dimethylpropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxo-3-sulfanylbutanoate
PubChem CID178183846
Molecular FormulaC14H25NO5S2
Molecular Weight351.49 g/mol
Exact Mass351.12
IUPAC Namemethyl (3S)-4-[2,2-dimethylpropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxo-3-sulfanylbutanoate
SMILESCOC(=O)C[C@H](S)C(=O)N(CC(C)(C)C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H25NO5S2/c1-14(2,3)9-15(10-5-6-22(18,19)8-10)13(17)11(21)7-12(16)20-4/h10-11,21H,5-9H2,1-4H3/t10-,11-/m0/s1
InChIKeyMGNYDPFDODURGV-QWRGUYRKSA-N
XLogP0.91
TPSA80.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[2,2-dimethylpropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxo-3-sulfanylbutanoate?
The IUPAC name of methyl (3S)-4-[2,2-dimethylpropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxo-3-sulfanylbutanoate (CID 178183846) is methyl (3S)-4-[2,2-dimethylpropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxo-3-sulfanylbutanoate.
What is the SMILES notation for methyl (3S)-4-[2,2-dimethylpropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxo-3-sulfanylbutanoate?
The canonical SMILES for methyl (3S)-4-[2,2-dimethylpropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxo-3-sulfanylbutanoate is COC(=O)C[C@H](S)C(=O)N(CC(C)(C)C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of methyl (3S)-4-[2,2-dimethylpropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxo-3-sulfanylbutanoate?
The InChIKey is MGNYDPFDODURGV-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H25NO5S2/c1-14(2,3)9-15(10-5-6-22(18,19)8-10)13(17)11(21)7-12(16)20-4/h10-11,21H,5-9H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of methyl (3S)-4-[2,2-dimethylpropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxo-3-sulfanylbutanoate?
methyl (3S)-4-[2,2-dimethylpropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxo-3-sulfanylbutanoate has a molecular weight of 351.49 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[2,2-dimethylpropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-4-oxo-3-sulfanylbutanoate is sourced from PubChem (CID 178183846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).